3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide

C27H20BrClN2O3S2 — CID 87975362

IUPAC3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)NS(=O)(=O)C3=CC(Cl)=CCC3=S)cc2c1Cc1ccc2ccccc2c1Br
InChIInChI=1S/C27H20BrClN2O3S2/c1-15-21(12-17-7-6-16-4-2-3-5-20(16)26(17)28)22-13-18(8-10-23(22)30-15)27(32)31-36(33,34)25-14-19(29)9-11-24(25)35/h2-10,13-14,30H,11-12H2,1H3,(H,31,32)
InChIKeyHUNROXFUHDTHQM-UHFFFAOYSA-N
MW599.96 g/mol
LogP6.82
Rot. Bonds5

About 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide

3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide (PubChem CID 87975362) has the molecular formula C27H20BrClN2O3S2 and a molecular weight of 599.96 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide
PubChem CID87975362
Molecular FormulaC27H20BrClN2O3S2
Molecular Weight599.96 g/mol
Exact Mass597.98
IUPAC Name3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)NS(=O)(=O)C3=CC(Cl)=CCC3=S)cc2c1Cc1ccc2ccccc2c1Br
InChIInChI=1S/C27H20BrClN2O3S2/c1-15-21(12-17-7-6-16-4-2-3-5-20(16)26(17)28)22-13-18(8-10-23(22)30-15)27(32)31-36(33,34)25-14-19(29)9-11-24(25)35/h2-10,13-14,30H,11-12H2,1H3,(H,31,32)
InChIKeyHUNROXFUHDTHQM-UHFFFAOYSA-N
XLogP6.82
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(1-bromonaphthalen-2-yl)methyl]-N-(5-bromothiophen-2-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide
CID 9852005
3-[(1-bromonaphthalen-2-yl)methyl]-N-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide
CID 9938035
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide
CID 17807705
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-pent-4-enylsulfonyl-1H-indole-5-carboxamide
CID 17807714
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1H-indole-5-carboxamide
CID 17807717
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonyl-1H-indole-5-carboxamide
CID 17807733
3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-(4-methylphenyl)sulfonyl-1H-indole-5-carboxamide
CID 21938238
3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-pentylsulfonyl-1H-indole-5-carboxamide
CID 21938330
2-methyl-N-pentylsulfonyl-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]-1H-indole-5-carboxamide
CID 21938334
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-pentylsulfonyl-1H-indole-5-carboxamide
CID 21938335
N-(benzenesulfonyl)-3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-1H-indole-5-carboxamide
CID 21938358
2-methyl-N-pentylsulfonyl-3-[(4-phenylphenyl)methyl]-1H-indole-5-carboxamide
CID 22083987

Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide (CID 87975362) is 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide is Cc1[nH]c2ccc(C(=O)NS(=O)(=O)C3=CC(Cl)=CCC3=S)cc2c1Cc1ccc2ccccc2c1Br.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide?
The InChIKey is HUNROXFUHDTHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrClN2O3S2/c1-15-21(12-17-7-6-16-4-2-3-5-20(16)26(17)28)22-13-18(8-10-23(22)30-15)27(32)31-36(33,34)25-14-19(29)9-11-24(25)35/h2-10,13-14,30H,11-12H2,1H3,(H,31,32).
What are the key properties of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide?
3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide has a molecular weight of 599.96 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromonaphthalen-2-yl)methyl]-N-(3-chloro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-methyl-1H-indole-5-carboxamide is sourced from PubChem (CID 87975362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).