azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate

C34H35N7O5 — CID 157348014

IUPACazane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate
SMILESN.N.NC(=O)c1ccc2[nH]cc(-c3c[nH]c4ccccc34)c2c1.O.O.O=C(O)c1ccc2[nH]cc(-c3c[nH]c4ccccc34)c2c1
InChIInChI=1S/C17H13N3O.C17H12N2O2.2H3N.2H2O/c18-17(21)10-5-6-16-12(7-10)14(9-20-16)13-8-19-15-4-2-1-3-11(13)15;20-17(21)10-5-6-16-12(7-10)14(9-19-16)13-8-18-15-4-2-1-3-11(13)15;;;;/h1-9,19-20H,(H2,18,21);1-9,18-19H,(H,20,21);2*1H3;2*1H2
InChIKeyRQCDEONMDXZMBU-UHFFFAOYSA-N
MW621.70 g/mol
LogP6.10
Rot. Bonds4

About azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate

azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate (PubChem CID 157348014) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate.

Molecular Properties

Compound Nameazane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate
PubChem CID157348014
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Nameazane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate
SMILESN.N.NC(=O)c1ccc2[nH]cc(-c3c[nH]c4ccccc34)c2c1.O.O.O=C(O)c1ccc2[nH]cc(-c3c[nH]c4ccccc34)c2c1
InChIInChI=1S/C17H13N3O.C17H12N2O2.2H3N.2H2O/c18-17(21)10-5-6-16-12(7-10)14(9-20-16)13-8-19-15-4-2-1-3-11(13)15;20-17(21)10-5-6-16-12(7-10)14(9-19-16)13-8-18-15-4-2-1-3-11(13)15;;;;/h1-9,19-20H,(H2,18,21);1-9,18-19H,(H,20,21);2*1H3;2*1H2
InChIKeyRQCDEONMDXZMBU-UHFFFAOYSA-N
XLogP6.10
TPSA276.55 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 56.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Related Compounds

Carmoxirole
CID 57364
1H-Indole-5-Carboxylic Acid
CID 74280
Chromopyrrolic acid
CID 11326613
3-Substituted indolin-2-one 11b
CID 5329139
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 23644715
5-Carboxytryptamine
CID 19605739
Protodeoxyviolaceinate
CID 90657759
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
3-(1H-indol-5-yl)benzoic Acid
CID 4135877
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259

Frequently Asked Questions

What is the IUPAC name of azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate?
The IUPAC name of azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate (CID 157348014) is azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate.
What is the SMILES notation for azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate?
The canonical SMILES for azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate is N.N.NC(=O)c1ccc2[nH]cc(-c3c[nH]c4ccccc34)c2c1.O.O.O=C(O)c1ccc2[nH]cc(-c3c[nH]c4ccccc34)c2c1.
What is the InChIKey of azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate?
The InChIKey is RQCDEONMDXZMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.C17H12N2O2.2H3N.2H2O/c18-17(21)10-5-6-16-12(7-10)14(9-20-16)13-8-19-15-4-2-1-3-11(13)15;20-17(21)10-5-6-16-12(7-10)14(9-19-16)13-8-18-15-4-2-1-3-11(13)15;;;;/h1-9,19-20H,(H2,18,21);1-9,18-19H,(H,20,21);2*1H3;2*1H2.
What are the key properties of azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate?
azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate has a molecular weight of 621.70 g/mol, XLogP of 6.10, 4 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate is sourced from PubChem (CID 157348014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).