N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C38H39ClN4O8 — CID 11146952

IUPACN-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESC[C@H](Cl)[C@H]1CN(C(=O)c2cc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(c21)CCCC3
InChIInChI=1S/C38H39ClN4O8/c1-18(39)24-16-43(29-15-30(22-7-3-4-8-23(22)32(24)29)50-38-35(47)34(46)33(45)31(17-44)51-38)37(49)28-14-20-12-21(10-11-26(20)42-28)40-36(48)27-13-19-6-2-5-9-25(19)41-27/h2,5-6,9-15,18,24,31,33-35,38,41-42,44-47H,3-4,7-8,16-17H2,1H3,(H,40,48)/t18-,24+,31+,33-,34-,35+,38+/m0/s1
InChIKeyBUUHSYDOVFVRPS-QZOAQNKCSA-N
MW715.20 g/mol
LogP4.33
Rot. Bonds7

About N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 11146952) has the molecular formula C38H39ClN4O8 and a molecular weight of 715.20 g/mol. Its IUPAC name is N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
PubChem CID11146952
Molecular FormulaC38H39ClN4O8
Molecular Weight715.20 g/mol
Exact Mass714.25
IUPAC NameN-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESC[C@H](Cl)[C@H]1CN(C(=O)c2cc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(c21)CCCC3
InChIInChI=1S/C38H39ClN4O8/c1-18(39)24-16-43(29-15-30(22-7-3-4-8-23(22)32(24)29)50-38-35(47)34(46)33(45)31(17-44)51-38)37(49)28-14-20-12-21(10-11-26(20)42-28)40-36(48)27-13-19-6-2-5-9-25(19)41-27/h2,5-6,9-15,18,24,31,33-35,38,41-42,44-47H,3-4,7-8,16-17H2,1H3,(H,40,48)/t18-,24+,31+,33-,34-,35+,38+/m0/s1
InChIKeyBUUHSYDOVFVRPS-QZOAQNKCSA-N
XLogP4.33
TPSA180.37 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.20
LogP ≤ 54.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 58860866
N-[2-[1-(1-chloroethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 10212259
[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 16720287
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 155178479
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone
CID 130351601
tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
CID 24755111
methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate
CID 149026326
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 11757356
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 11146952) is N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is C[C@H](Cl)[C@H]1CN(C(=O)c2cc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(c21)CCCC3.
What is the InChIKey of N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is BUUHSYDOVFVRPS-QZOAQNKCSA-N. The full InChI is InChI=1S/C38H39ClN4O8/c1-18(39)24-16-43(29-15-30(22-7-3-4-8-23(22)32(24)29)50-38-35(47)34(46)33(45)31(17-44)51-38)37(49)28-14-20-12-21(10-11-26(20)42-28)40-36(48)27-13-19-6-2-5-9-25(19)41-27/h2,5-6,9-15,18,24,31,33-35,38,41-42,44-47H,3-4,7-8,16-17H2,1H3,(H,40,48)/t18-,24+,31+,33-,34-,35+,38+/m0/s1.
What are the key properties of N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 715.20 g/mol, XLogP of 4.33, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-1-[(1S)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9-hexahydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).