5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine

C34H32Cl2N4O3 — CID 157417490

IUPAC5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine
SMILESC[C@@H](N)c1ccccc1.C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C17H15ClN2O.C9H6ClNO2.C8H11N/c1-11(12-5-3-2-4-6-12)19-17(21)16-10-13-9-14(18)7-8-15(13)20-16;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-7(9)8-5-3-2-4-6-8/h2-11,20H,1H3,(H,19,21);1-4,11H,(H,12,13);2-7H,9H2,1H3/t11-;;7-/m1.1/s1
InChIKeyBPAFGJBNUQRMOH-VOIBCKRNSA-N
MW615.56 g/mol
LogP8.54
Rot. Bonds5

About 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine

5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine (PubChem CID 157417490) has the molecular formula C34H32Cl2N4O3 and a molecular weight of 615.56 g/mol. Its IUPAC name is 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine
PubChem CID157417490
Molecular FormulaC34H32Cl2N4O3
Molecular Weight615.56 g/mol
Exact Mass614.19
IUPAC Name5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine
SMILESC[C@@H](N)c1ccccc1.C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C17H15ClN2O.C9H6ClNO2.C8H11N/c1-11(12-5-3-2-4-6-12)19-17(21)16-10-13-9-14(18)7-8-15(13)20-16;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-7(9)8-5-3-2-4-6-8/h2-11,20H,1H3,(H,19,21);1-4,11H,(H,12,13);2-7H,9H2,1H3/t11-;;7-/m1.1/s1
InChIKeyBPAFGJBNUQRMOH-VOIBCKRNSA-N
XLogP8.54
TPSA124.00 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 58.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

GV-196771
CID 6913185
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
(2R)-{[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(phenyl)ethanoic acid
CID 7633451
3-(2-{[(2-carboxyphenyl)carbonyl]amino}ethyl)-5-chloro-1H-indole-2-carboxylic acid
CID 1548294
5-chloro-3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 3237041
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 3237624
(2S)-[(5-chloro-1H-indole-2-carbonyl)-amino]-3-phenyl-propionic acid methyl ester
CID 10546217
5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 127043241
6-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 127043242
N-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]-L-phenylalanine
CID 7623046
5-chloro-3-phenyl-1H-indole-2-carboxylic acid
CID 2764152
5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylic Acid
CID 1547995

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine?
The IUPAC name of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine (CID 157417490) is 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine.
What is the SMILES notation for 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine?
The canonical SMILES for 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine is C[C@@H](N)c1ccccc1.C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine?
The InChIKey is BPAFGJBNUQRMOH-VOIBCKRNSA-N. The full InChI is InChI=1S/C17H15ClN2O.C9H6ClNO2.C8H11N/c1-11(12-5-3-2-4-6-12)19-17(21)16-10-13-9-14(18)7-8-15(13)20-16;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-7(9)8-5-3-2-4-6-8/h2-11,20H,1H3,(H,19,21);1-4,11H,(H,12,13);2-7H,9H2,1H3/t11-;;7-/m1.1/s1.
What are the key properties of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine?
5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine has a molecular weight of 615.56 g/mol, XLogP of 8.54, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;(1R)-1-phenylethanamine is sourced from PubChem (CID 157417490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).