[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone

C33H38ClN3O8 — CID 58018183

IUPAC[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESC[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc3c21
InChIInChI=1S/C33H38ClN3O8/c1-17(34)22-15-37(32(42)24-13-18-12-19(8-9-23(18)35-24)43-11-10-36(2)3)25-14-26(20-6-4-5-7-21(20)28(22)25)44-33-31(41)30(40)29(39)27(16-38)45-33/h4-9,12-14,17,22,27,29-31,33,35,38-41H,10-11,15-16H2,1-3H3/t17-,22+,27?,29+,30+,31?,33-/m1/s1
InChIKeyUAUSUXAKQLIQAC-MCLJTCQESA-N
MW640.13 g/mol
LogP2.81
Rot. Bonds9

About [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone

[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone (PubChem CID 58018183) has the molecular formula C33H38ClN3O8 and a molecular weight of 640.13 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
PubChem CID58018183
Molecular FormulaC33H38ClN3O8
Molecular Weight640.13 g/mol
Exact Mass639.23
IUPAC Name[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESC[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc3c21
InChIInChI=1S/C33H38ClN3O8/c1-17(34)22-15-37(32(42)24-13-18-12-19(8-9-23(18)35-24)43-11-10-36(2)3)25-14-26(20-6-4-5-7-21(20)28(22)25)44-33-31(41)30(40)29(39)27(16-38)45-33/h4-9,12-14,17,22,27,29-31,33,35,38-41H,10-11,15-16H2,1-3H3/t17-,22+,27?,29+,30+,31?,33-/m1/s1
InChIKeyUAUSUXAKQLIQAC-MCLJTCQESA-N
XLogP2.81
TPSA147.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.13
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone with MolForge

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Related Compounds

5-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3H-benz(e)indole
CID 391700
5-amino-1-(chloromethyl)-3-[[5-[2-(dimethylamino)ethoxy]indol-2-yl]carbonyl]-1,2-dihydro-3H-benz[e]indole
CID 393070
Duocarmycin TM
CID 394851
5-acetamido-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 10698704
[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 16072114
[(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-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 16092220
Duocarmycin DM free base
CID 56675231
5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 10699110
5-acetamido-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 10875671
(2S,3S,4S,5R,6S)-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 24857822
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
CID 25193938
[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone
CID 56681888

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone (CID 58018183) is [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone.
What is the SMILES notation for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The canonical SMILES for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone is C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc3c21.
What is the InChIKey of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The InChIKey is UAUSUXAKQLIQAC-MCLJTCQESA-N. The full InChI is InChI=1S/C33H38ClN3O8/c1-17(34)22-15-37(32(42)24-13-18-12-19(8-9-23(18)35-24)43-11-10-36(2)3)25-14-26(20-6-4-5-7-21(20)28(22)25)44-33-31(41)30(40)29(39)27(16-38)45-33/h4-9,12-14,17,22,27,29-31,33,35,38-41H,10-11,15-16H2,1-3H3/t17-,22+,27?,29+,30+,31?,33-/m1/s1.
What are the key properties of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone has a molecular weight of 640.13 g/mol, XLogP of 2.81, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 58018183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).