2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone

C36H31ClN4O3S — CID 161224256

IUPAC2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
SMILESCCCSC1Nc2cccc3c4c(cc(c23)O1)N(C(=O)c1cc2cc(CC(=O)c3cc5ccccc5[nH]3)ccc2[nH]1)C[C@H]4CCl
InChIInChI=1S/C36H31ClN4O3S/c1-2-12-45-36-40-27-9-5-7-24-33-23(18-37)19-41(30(33)17-32(44-36)34(24)27)35(43)29-16-22-13-20(10-11-26(22)39-29)14-31(42)28-15-21-6-3-4-8-25(21)38-28/h3-11,13,15-17,23,36,38-40H,2,12,14,18-19H2,1H3/t23-,36?/m1/s1
InChIKeyUXXJTFSVDPHFJW-OSGDARACSA-N
MW635.19 g/mol
LogP8.44
Rot. Bonds8

About 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone

2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone (PubChem CID 161224256) has the molecular formula C36H31ClN4O3S and a molecular weight of 635.19 g/mol. Its IUPAC name is 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
PubChem CID161224256
Molecular FormulaC36H31ClN4O3S
Molecular Weight635.19 g/mol
Exact Mass634.18
IUPAC Name2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
SMILESCCCSC1Nc2cccc3c4c(cc(c23)O1)N(C(=O)c1cc2cc(CC(=O)c3cc5ccccc5[nH]3)ccc2[nH]1)C[C@H]4CCl
InChIInChI=1S/C36H31ClN4O3S/c1-2-12-45-36-40-27-9-5-7-24-33-23(18-37)19-41(30(33)17-32(44-36)34(24)27)35(43)29-16-22-13-20(10-11-26(22)39-29)14-31(42)28-15-21-6-3-4-8-25(21)38-28/h3-11,13,15-17,23,36,38-40H,2,12,14,18-19H2,1H3/t23-,36?/m1/s1
InChIKeyUXXJTFSVDPHFJW-OSGDARACSA-N
XLogP8.44
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.19
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone with MolForge

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Related Compounds

2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 58260014
[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 158467285
[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 157300450
[(1S)-1-(chloromethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 158700625
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
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
1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide
CID 126657604
[(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
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 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
The IUPAC name of 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone (CID 161224256) is 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone.
What is the SMILES notation for 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
The canonical SMILES for 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone is CCCSC1Nc2cccc3c4c(cc(c23)O1)N(C(=O)c1cc2cc(CC(=O)c3cc5ccccc5[nH]3)ccc2[nH]1)C[C@H]4CCl.
What is the InChIKey of 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
The InChIKey is UXXJTFSVDPHFJW-OSGDARACSA-N. The full InChI is InChI=1S/C36H31ClN4O3S/c1-2-12-45-36-40-27-9-5-7-24-33-23(18-37)19-41(30(33)17-32(44-36)34(24)27)35(43)29-16-22-13-20(10-11-26(22)39-29)14-31(42)28-15-21-6-3-4-8-25(21)38-28/h3-11,13,15-17,23,36,38-40H,2,12,14,18-19H2,1H3/t23-,36?/m1/s1.
What are the key properties of 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone has a molecular weight of 635.19 g/mol, XLogP of 8.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone is sourced from PubChem (CID 161224256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).