4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide

C34H27BrN6O2 — CID 162256128

IUPAC4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide
SMILESNC(=O)c1ccc(Br)cc1.[C-]#[N+]c1cc2cc[nH]c2cc1C.[C-]#[N+]c1cc2ccn(-c3ccc(C(N)=O)cc3)c2cc1C
InChIInChI=1S/C17H13N3O.C10H8N2.C7H6BrNO/c1-11-9-16-13(10-15(11)19-2)7-8-20(16)14-5-3-12(4-6-14)17(18)21;1-7-5-10-8(3-4-12-10)6-9(7)11-2;8-6-3-1-5(2-4-6)7(9)10/h3-10H,1H3,(H2,18,21);3-6,12H,1H3;1-4H,(H2,9,10)
InChIKeyZYPSVFCLHGXCCX-UHFFFAOYSA-N
MW631.53 g/mol
LogP8.16
Rot. Bonds3

About 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide

4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide (PubChem CID 162256128) has the molecular formula C34H27BrN6O2 and a molecular weight of 631.53 g/mol. Its IUPAC name is 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide.

Molecular Properties

Compound Name4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide
PubChem CID162256128
Molecular FormulaC34H27BrN6O2
Molecular Weight631.53 g/mol
Exact Mass630.14
IUPAC Name4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide
SMILESNC(=O)c1ccc(Br)cc1.[C-]#[N+]c1cc2cc[nH]c2cc1C.[C-]#[N+]c1cc2ccn(-c3ccc(C(N)=O)cc3)c2cc1C
InChIInChI=1S/C17H13N3O.C10H8N2.C7H6BrNO/c1-11-9-16-13(10-15(11)19-2)7-8-20(16)14-5-3-12(4-6-14)17(18)21;1-7-5-10-8(3-4-12-10)6-9(7)11-2;8-6-3-1-5(2-4-6)7(9)10/h3-10H,1H3,(H2,18,21);3-6,12H,1H3;1-4H,(H2,9,10)
InChIKeyZYPSVFCLHGXCCX-UHFFFAOYSA-N
XLogP8.16
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.53
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5330709
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3e
CID 5330723
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3n
CID 5330732
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3z
CID 5330744
3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexenylamino]heptylamino}-1-cyclohexenyl)-1H-5-indolecarboxamide
CID 9851789
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600720
N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099305
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3i
CID 5330727
2-bromanyl-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
CID 4875256
3-[1-(3-aminopropyl)indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 24862935
3-(5-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 44453514
[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 16011753

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide?
The IUPAC name of 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide (CID 162256128) is 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide.
What is the SMILES notation for 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide?
The canonical SMILES for 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide is NC(=O)c1ccc(Br)cc1.[C-]#[N+]c1cc2cc[nH]c2cc1C.[C-]#[N+]c1cc2ccn(-c3ccc(C(N)=O)cc3)c2cc1C.
What is the InChIKey of 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide?
The InChIKey is ZYPSVFCLHGXCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.C10H8N2.C7H6BrNO/c1-11-9-16-13(10-15(11)19-2)7-8-20(16)14-5-3-12(4-6-14)17(18)21;1-7-5-10-8(3-4-12-10)6-9(7)11-2;8-6-3-1-5(2-4-6)7(9)10/h3-10H,1H3,(H2,18,21);3-6,12H,1H3;1-4H,(H2,9,10).
What are the key properties of 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide?
4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide has a molecular weight of 631.53 g/mol, XLogP of 8.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzamide;5-isocyano-6-methyl-1H-indole;4-(5-isocyano-6-methylindol-1-yl)benzamide is sourced from PubChem (CID 162256128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).