N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide

C31H24ClN5O3S — CID 123891154

IUPACN-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCc1csc2c(O)cc3c(c12)C(CCl)CN3C(=O)C=Cc1c[nH]c2ncc(NC(=O)c3cc4ccccc4[nH]3)cc12
InChIInChI=1S/C31H24ClN5O3S/c1-16-15-41-29-25(38)10-24-28(27(16)29)19(11-32)14-37(24)26(39)7-6-18-12-33-30-21(18)9-20(13-34-30)35-31(40)23-8-17-4-2-3-5-22(17)36-23/h2-10,12-13,15,19,36,38H,11,14H2,1H3,(H,33,34)(H,35,40)
InChIKeyDKHKILMWOTZNRZ-UHFFFAOYSA-N
MW582.09 g/mol
LogP6.91
Rot. Bonds5

About N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide

N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 123891154) has the molecular formula C31H24ClN5O3S and a molecular weight of 582.09 g/mol. Its IUPAC name is N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID123891154
Molecular FormulaC31H24ClN5O3S
Molecular Weight582.09 g/mol
Exact Mass581.13
IUPAC NameN-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCc1csc2c(O)cc3c(c12)C(CCl)CN3C(=O)C=Cc1c[nH]c2ncc(NC(=O)c3cc4ccccc4[nH]3)cc12
InChIInChI=1S/C31H24ClN5O3S/c1-16-15-41-29-25(38)10-24-28(27(16)29)19(11-32)14-37(24)26(39)7-6-18-12-33-30-21(18)9-20(13-34-30)35-31(40)23-8-17-4-2-3-5-22(17)36-23/h2-10,12-13,15,19,36,38H,11,14H2,1H3,(H,33,34)(H,35,40)
InChIKeyDKHKILMWOTZNRZ-UHFFFAOYSA-N
XLogP6.91
TPSA114.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.09
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 46240717
(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 46240716
tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 118146422
[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride
CID 157282355
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
N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1-benzothiophene-2-carboxamide
CID 10053422
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
2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone
CID 161028528
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760
N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
CID 90756865
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-ethyltriazole-4-carboxamide
CID 163413609

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide (CID 123891154) is N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide is Cc1csc2c(O)cc3c(c12)C(CCl)CN3C(=O)C=Cc1c[nH]c2ncc(NC(=O)c3cc4ccccc4[nH]3)cc12.
What is the InChIKey of N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is DKHKILMWOTZNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O3S/c1-16-15-41-29-25(38)10-24-28(27(16)29)19(11-32)14-37(24)26(39)7-6-18-12-33-30-21(18)9-20(13-34-30)35-31(40)23-8-17-4-2-3-5-22(17)36-23/h2-10,12-13,15,19,36,38H,11,14H2,1H3,(H,33,34)(H,35,40).
What are the key properties of N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 582.09 g/mol, XLogP of 6.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123891154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).