2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol

C73H85N11O7 — CID 159167270

IUPAC2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol
SMILESCNCC1=c2ccccc2=NC1=c1[nH]/c(=C\c2[nH]c(C)cc2C)c(OC)c1CO.COC1=C(CO)C(c2[nH]c3ccccc3c2CNC(C)C)=C/C1=C\c1[nH]c(C)cc1C.COc1c(CO)c(=C2N=c3ccccc3=C2CNCCO)[nH]/c1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C26H31N3O2.C24H28N4O3.C23H26N4O2/c1-15(2)27-13-21-19-8-6-7-9-23(19)29-25(21)20-11-18(26(31-5)22(20)14-30)12-24-16(3)10-17(4)28-24;1-14-10-15(2)26-20(14)11-21-24(31-3)18(13-30)23(28-21)22-17(12-25-8-9-29)16-6-4-5-7-19(16)27-22;1-13-9-14(2)25-19(13)10-20-23(29-4)17(12-28)22(27-20)21-16(11-24-3)15-7-5-6-8-18(15)26-21/h6-12,15,27-30H,13-14H2,1-5H3;4-7,10-11,25-26,28-30H,8-9,12-13H2,1-3H3;5-10,24-25,27-28H,11-12H2,1-4H3/b18-12+;21-11-,23-22?;20-10-,22-21?
InChIKeyOJZGHJRDJQUOKC-NBDUDJERSA-N
MW1228.55 g/mol
LogP4.55
Rot. Bonds19

About 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol

2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol (PubChem CID 159167270) has the molecular formula C73H85N11O7 and a molecular weight of 1228.55 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol
PubChem CID159167270
Molecular FormulaC73H85N11O7
Molecular Weight1228.55 g/mol
Exact Mass1227.66
IUPAC Name2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol
SMILESCNCC1=c2ccccc2=NC1=c1[nH]/c(=C\c2[nH]c(C)cc2C)c(OC)c1CO.COC1=C(CO)C(c2[nH]c3ccccc3c2CNC(C)C)=C/C1=C\c1[nH]c(C)cc1C.COc1c(CO)c(=C2N=c3ccccc3=C2CNCCO)[nH]/c1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C26H31N3O2.C24H28N4O3.C23H26N4O2/c1-15(2)27-13-21-19-8-6-7-9-23(19)29-25(21)20-11-18(26(31-5)22(20)14-30)12-24-16(3)10-17(4)28-24;1-14-10-15(2)26-20(14)11-21-24(31-3)18(13-30)23(28-21)22-17(12-25-8-9-29)16-6-4-5-7-19(16)27-22;1-13-9-14(2)25-19(13)10-20-23(29-4)17(12-28)22(27-20)21-16(11-24-3)15-7-5-6-8-18(15)26-21/h6-12,15,27-30H,13-14H2,1-5H3;4-7,10-11,25-26,28-30H,8-9,12-13H2,1-3H3;5-10,24-25,27-28H,11-12H2,1-4H3/b18-12+;21-11-,23-22?;20-10-,22-21?
InChIKeyOJZGHJRDJQUOKC-NBDUDJERSA-N
XLogP4.55
TPSA264.16 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.55
LogP ≤ 54.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol?
The IUPAC name of 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol (CID 159167270) is 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol.
What is the SMILES notation for 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol?
The canonical SMILES for 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol is CNCC1=c2ccccc2=NC1=c1[nH]/c(=C\c2[nH]c(C)cc2C)c(OC)c1CO.COC1=C(CO)C(c2[nH]c3ccccc3c2CNC(C)C)=C/C1=C\c1[nH]c(C)cc1C.COc1c(CO)c(=C2N=c3ccccc3=C2CNCCO)[nH]/c1=C\c1[nH]c(C)cc1C.
What is the InChIKey of 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol?
The InChIKey is OJZGHJRDJQUOKC-NBDUDJERSA-N. The full InChI is InChI=1S/C26H31N3O2.C24H28N4O3.C23H26N4O2/c1-15(2)27-13-21-19-8-6-7-9-23(19)29-25(21)20-11-18(26(31-5)22(20)14-30)12-24-16(3)10-17(4)28-24;1-14-10-15(2)26-20(14)11-21-24(31-3)18(13-30)23(28-21)22-17(12-25-8-9-29)16-6-4-5-7-19(16)27-22;1-13-9-14(2)25-19(13)10-20-23(29-4)17(12-28)22(27-20)21-16(11-24-3)15-7-5-6-8-18(15)26-21/h6-12,15,27-30H,13-14H2,1-5H3;4-7,10-11,25-26,28-30H,8-9,12-13H2,1-3H3;5-10,24-25,27-28H,11-12H2,1-4H3/b18-12+;21-11-,23-22?;20-10-,22-21?.
What are the key properties of 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol?
2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol has a molecular weight of 1228.55 g/mol, XLogP of 4.55, 19 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-(hydroxymethyl)-4-methoxypyrrol-2-ylidene]indol-3-yl]methylamino]ethanol;[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-[3-(methylaminomethyl)indol-2-ylidene]pyrrol-3-yl]methanol;[(3E)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methoxy-5-[3-[(propan-2-ylamino)methyl]-1H-indol-2-yl]cyclopenta-1,4-dien-1-yl]methanol is sourced from PubChem (CID 159167270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).