4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine

C39H44N10O2 — CID 160626496

IUPAC4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine
SMILESCCc1ccc(N)c2cc[nH]c12.Cc1[nH]c2c(C(N)=O)ccc(N)c2c1C.Cc1ccc(N)c2cc[nH]c12.NC(=O)c1ccc(N)c2cc[nH]c12
InChIInChI=1S/C11H13N3O.C10H12N2.C9H9N3O.C9H10N2/c1-5-6(2)14-10-7(11(13)15)3-4-8(12)9(5)10;1-2-7-3-4-9(11)8-5-6-12-10(7)8;10-7-2-1-6(9(11)13)8-5(7)3-4-12-8;1-6-2-3-8(10)7-4-5-11-9(6)7/h3-4,14H,12H2,1-2H3,(H2,13,15);3-6,12H,2,11H2,1H3;1-4,12H,10H2,(H2,11,13);2-5,11H,10H2,1H3
InChIKeyRHJGDLGZPXYSCZ-UHFFFAOYSA-N
MW684.85 g/mol
LogP6.69
Rot. Bonds3

About 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine

4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine (PubChem CID 160626496) has the molecular formula C39H44N10O2 and a molecular weight of 684.85 g/mol. Its IUPAC name is 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine.

Molecular Properties

Compound Name4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine
PubChem CID160626496
Molecular FormulaC39H44N10O2
Molecular Weight684.85 g/mol
Exact Mass684.36
IUPAC Name4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine
SMILESCCc1ccc(N)c2cc[nH]c12.Cc1[nH]c2c(C(N)=O)ccc(N)c2c1C.Cc1ccc(N)c2cc[nH]c12.NC(=O)c1ccc(N)c2cc[nH]c12
InChIInChI=1S/C11H13N3O.C10H12N2.C9H9N3O.C9H10N2/c1-5-6(2)14-10-7(11(13)15)3-4-8(12)9(5)10;1-2-7-3-4-9(11)8-5-6-12-10(7)8;10-7-2-1-6(9(11)13)8-5(7)3-4-12-8;1-6-2-3-8(10)7-4-5-11-9(6)7/h3-4,14H,12H2,1-2H3,(H2,13,15);3-6,12H,2,11H2,1H3;1-4,12H,10H2,(H2,11,13);2-5,11H,10H2,1H3
InChIKeyRHJGDLGZPXYSCZ-UHFFFAOYSA-N
XLogP6.69
TPSA253.42 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 56.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine?
The IUPAC name of 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine (CID 160626496) is 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine.
What is the SMILES notation for 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine?
The canonical SMILES for 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine is CCc1ccc(N)c2cc[nH]c12.Cc1[nH]c2c(C(N)=O)ccc(N)c2c1C.Cc1ccc(N)c2cc[nH]c12.NC(=O)c1ccc(N)c2cc[nH]c12.
What is the InChIKey of 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine?
The InChIKey is RHJGDLGZPXYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C10H12N2.C9H9N3O.C9H10N2/c1-5-6(2)14-10-7(11(13)15)3-4-8(12)9(5)10;1-2-7-3-4-9(11)8-5-6-12-10(7)8;10-7-2-1-6(9(11)13)8-5(7)3-4-12-8;1-6-2-3-8(10)7-4-5-11-9(6)7/h3-4,14H,12H2,1-2H3,(H2,13,15);3-6,12H,2,11H2,1H3;1-4,12H,10H2,(H2,11,13);2-5,11H,10H2,1H3.
What are the key properties of 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine?
4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine has a molecular weight of 684.85 g/mol, XLogP of 6.69, 3 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3-dimethyl-1H-indole-7-carboxamide;4-amino-1H-indole-7-carboxamide;7-ethyl-1H-indol-4-amine;7-methyl-1H-indol-4-amine is sourced from PubChem (CID 160626496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).