8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

C29H33ClN6O5 — CID 122213229

IUPAC8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(=O)N[C@@H](C)C(=O)NCCN(C)C)cc43)cc2c1
InChIInChI=1S/C29H33ClN6O5/c1-15(27(38)31-7-8-35(2)3)32-28(39)21-11-19-25-17(13-30)14-36(23(25)12-24(37)26(19)34-21)29(40)22-10-16-9-18(41-4)5-6-20(16)33-22/h5-6,9-12,15,17,33-34,37H,7-8,13-14H2,1-4H3,(H,31,38)(H,32,39)/t15-,17?/m0/s1
InChIKeyQEYBLCSCIAKWGT-MYJWUSKBSA-N
MW581.07 g/mol
LogP3.14
Rot. Bonds9

About 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide (PubChem CID 122213229) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide.

Molecular Properties

Compound Name8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
PubChem CID122213229
Molecular FormulaC29H33ClN6O5
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Name8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(=O)N[C@@H](C)C(=O)NCCN(C)C)cc43)cc2c1
InChIInChI=1S/C29H33ClN6O5/c1-15(27(38)31-7-8-35(2)3)32-28(39)21-11-19-25-17(13-30)14-36(23(25)12-24(37)26(19)34-21)29(40)22-10-16-9-18(41-4)5-6-20(16)33-22/h5-6,9-12,15,17,33-34,37H,7-8,13-14H2,1-4H3,(H,31,38)(H,32,39)/t15-,17?/m0/s1
InChIKeyQEYBLCSCIAKWGT-MYJWUSKBSA-N
XLogP3.14
TPSA142.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.07
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 122213227
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
CID 165071220
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
CID 138911394
methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 73292349
N-[2-[1-acetyl-8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-4,5,6-trimethoxy-1H-indole-2-carboxamide
CID 89397781
1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
CID 11548090
CID 59725619
CID 59725619

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The IUPAC name of 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide (CID 122213229) is 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide.
What is the SMILES notation for 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The canonical SMILES for 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide is COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C(=O)N[C@@H](C)C(=O)NCCN(C)C)cc43)cc2c1.
What is the InChIKey of 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The InChIKey is QEYBLCSCIAKWGT-MYJWUSKBSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-15(27(38)31-7-8-35(2)3)32-28(39)21-11-19-25-17(13-30)14-36(23(25)12-24(37)26(19)34-21)29(40)22-10-16-9-18(41-4)5-6-20(16)33-22/h5-6,9-12,15,17,33-34,37H,7-8,13-14H2,1-4H3,(H,31,38)(H,32,39)/t15-,17?/m0/s1.
What are the key properties of 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide has a molecular weight of 581.07 g/mol, XLogP of 3.14, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide is sourced from PubChem (CID 122213229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).