(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C35H29N5O7 — CID 58260030

IUPAC(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCOc1cc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(C)c4[nH]c(C(C)=O)cc64)cc35)cc2cc1O
InChIInChI=1S/C35H29N5O7/c1-14-29-19(8-21(37-29)15(2)41)18-4-5-39(31(18)32(14)44)33(45)24-9-20-30(38-24)26(43)11-28-35(20)12-17(35)13-40(28)34(46)23-6-16-7-25(42)27(47-3)10-22(16)36-23/h6-11,17,36-38,42,44H,4-5,12-13H2,1-3H3/t17-,35-/m1/s1
InChIKeyLBHLUJKJHCAIHH-YQXIYLPXSA-N
MW631.65 g/mol
LogP4.60
Rot. Bonds4

About (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 58260030) has the molecular formula C35H29N5O7 and a molecular weight of 631.65 g/mol. Its IUPAC name is (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID58260030
Molecular FormulaC35H29N5O7
Molecular Weight631.65 g/mol
Exact Mass631.21
IUPAC Name(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCOc1cc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(C)c4[nH]c(C(C)=O)cc64)cc35)cc2cc1O
InChIInChI=1S/C35H29N5O7/c1-14-29-19(8-21(37-29)15(2)41)18-4-5-39(31(18)32(14)44)33(45)24-9-20-30(38-24)26(43)11-28-35(20)12-17(35)13-40(28)34(46)23-6-16-7-25(42)27(47-3)10-22(16)36-23/h6-11,17,36-38,42,44H,4-5,12-13H2,1-3H3/t17-,35-/m1/s1
InChIKeyLBHLUJKJHCAIHH-YQXIYLPXSA-N
XLogP4.60
TPSA171.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.65
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 58260030) is (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(C)c4[nH]c(C(C)=O)cc64)cc35)cc2cc1O.
What is the InChIKey of (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is LBHLUJKJHCAIHH-YQXIYLPXSA-N. The full InChI is InChI=1S/C35H29N5O7/c1-14-29-19(8-21(37-29)15(2)41)18-4-5-39(31(18)32(14)44)33(45)24-9-20-30(38-24)26(43)11-28-35(20)12-17(35)13-40(28)34(46)23-6-16-7-25(42)27(47-3)10-22(16)36-23/h6-11,17,36-38,42,44H,4-5,12-13H2,1-3H3/t17-,35-/m1/s1.
What are the key properties of (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 631.65 g/mol, XLogP of 4.60, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 58260030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).