4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid

C16H12Cl2N2O3 — CID 10690713

IUPAC4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid
SMILESO=C(C#Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCC1CC1
InChIInChI=1S/C16H12Cl2N2O3/c17-9-5-11(18)14-10(15(16(22)23)20-12(14)6-9)3-4-13(21)19-7-8-1-2-8/h5-6,8,20H,1-2,7H2,(H,19,21)(H,22,23)
InChIKeySSZRDHPNSPYHSF-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.05
Rot. Bonds3

About 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid (PubChem CID 10690713) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid
PubChem CID10690713
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid
SMILESO=C(C#Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCC1CC1
InChIInChI=1S/C16H12Cl2N2O3/c17-9-5-11(18)14-10(15(16(22)23)20-12(14)6-9)3-4-13(21)19-7-8-1-2-8/h5-6,8,20H,1-2,7H2,(H,19,21)(H,22,23)
InChIKeySSZRDHPNSPYHSF-UHFFFAOYSA-N
XLogP3.05
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid (CID 10690713) is 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid is O=C(C#Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCC1CC1.
What is the InChIKey of 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid?
The InChIKey is SSZRDHPNSPYHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-9-5-11(18)14-10(15(16(22)23)20-12(14)6-9)3-4-13(21)19-7-8-1-2-8/h5-6,8,20H,1-2,7H2,(H,19,21)(H,22,23).
What are the key properties of 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid has a molecular weight of 351.19 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10690713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).