7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide

C27H28BrN3O4S — CID 68773473

IUPAC7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)N(C)C3CCN(C)CC3)c3cccc(Br)c32)c2ccccc12
InChIInChI=1S/C27H28BrN3O4S/c1-29-15-13-18(14-16-29)30(2)27(32)22-17-31(26-21(22)9-6-10-23(26)28)36(33,34)25-12-11-24(35-3)19-7-4-5-8-20(19)25/h4-12,17-18H,13-16H2,1-3H3
InChIKeyPKFWBPPXVJAUDQ-UHFFFAOYSA-N
MW570.51 g/mol
LogP4.97
Rot. Bonds5

About 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide

7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide (PubChem CID 68773473) has the molecular formula C27H28BrN3O4S and a molecular weight of 570.51 g/mol. Its IUPAC name is 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
PubChem CID68773473
Molecular FormulaC27H28BrN3O4S
Molecular Weight570.51 g/mol
Exact Mass569.10
IUPAC Name7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)N(C)C3CCN(C)CC3)c3cccc(Br)c32)c2ccccc12
InChIInChI=1S/C27H28BrN3O4S/c1-29-15-13-18(14-16-29)30(2)27(32)22-17-31(26-21(22)9-6-10-23(26)28)36(33,34)25-12-11-24(35-3)19-7-4-5-8-20(19)25/h4-12,17-18H,13-16H2,1-3H3
InChIKeyPKFWBPPXVJAUDQ-UHFFFAOYSA-N
XLogP4.97
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide?
The IUPAC name of 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide (CID 68773473) is 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide.
What is the SMILES notation for 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide?
The canonical SMILES for 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide is COc1ccc(S(=O)(=O)n2cc(C(=O)N(C)C3CCN(C)CC3)c3cccc(Br)c32)c2ccccc12.
What is the InChIKey of 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide?
The InChIKey is PKFWBPPXVJAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4S/c1-29-15-13-18(14-16-29)30(2)27(32)22-17-31(26-21(22)9-6-10-23(26)28)36(33,34)25-12-11-24(35-3)19-7-4-5-8-20(19)25/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide?
7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide has a molecular weight of 570.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide is sourced from PubChem (CID 68773473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).