N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide

C39H39N9O5 — CID 10676318

IUPACN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C
InChIInChI=1S/C39H39N9O5/c1-45(2)15-9-14-40-36(50)31-17-24(20-46(31)3)43-37(51)32-16-23(19-47(32)4)42-33(49)22-48-21-28(26-11-6-8-13-30(26)48)35-34(38(52)44-39(35)53)27-18-41-29-12-7-5-10-25(27)29/h5-8,10-13,16-21,41H,9,14-15,22H2,1-4H3,(H,40,50)(H,42,49)(H,43,51)(H,44,52,53)
InChIKeyRBPGIUJJJVKIES-UHFFFAOYSA-N
MW713.80 g/mol
LogP3.94
Rot. Bonds12

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 10676318) has the molecular formula C39H39N9O5 and a molecular weight of 713.80 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID10676318
Molecular FormulaC39H39N9O5
Molecular Weight713.80 g/mol
Exact Mass713.31
IUPAC NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C
InChIInChI=1S/C39H39N9O5/c1-45(2)15-9-14-40-36(50)31-17-24(20-46(31)3)43-37(51)32-16-23(19-47(32)4)42-33(49)22-48-21-28(26-11-6-8-13-30(26)48)35-34(38(52)44-39(35)53)27-18-41-29-12-7-5-10-25(27)29/h5-8,10-13,16-21,41H,9,14-15,22H2,1-4H3,(H,40,50)(H,42,49)(H,43,51)(H,44,52,53)
InChIKeyRBPGIUJJJVKIES-UHFFFAOYSA-N
XLogP3.94
TPSA167.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.80
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 10676318) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Cn3cc(C4=C(c5c[nH]c6ccccc56)C(=O)NC4=O)c4ccccc43)cn2C)cn1C.
What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is RBPGIUJJJVKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N9O5/c1-45(2)15-9-14-40-36(50)31-17-24(20-46(31)3)43-37(51)32-16-23(19-47(32)4)42-33(49)22-48-21-28(26-11-6-8-13-30(26)48)35-34(38(52)44-39(35)53)27-18-41-29-12-7-5-10-25(27)29/h5-8,10-13,16-21,41H,9,14-15,22H2,1-4H3,(H,40,50)(H,42,49)(H,43,51)(H,44,52,53).
What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 713.80 g/mol, XLogP of 3.94, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10676318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).