(3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride

C28H29ClN4O2 — CID 175970202

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
SMILESC#CCNC(=O)c1ccc2c(c1)N(CC1CCC(N)CC1)C(=O)/C2=C\c1c[nH]c2ccccc12.Cl
InChIInChI=1S/C28H28N4O2.ClH/c1-2-13-30-27(33)19-9-12-23-24(14-20-16-31-25-6-4-3-5-22(20)25)28(34)32(26(23)15-19)17-18-7-10-21(29)11-8-18;/h1,3-6,9,12,14-16,18,21,31H,7-8,10-11,13,17,29H2,(H,30,33);1H/b24-14-;
InChIKeyIXGPNNTWBRFYBF-LTMIIBIKSA-N
MW489.02 g/mol
LogP4.36
Rot. Bonds5

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride (PubChem CID 175970202) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
PubChem CID175970202
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride
SMILESC#CCNC(=O)c1ccc2c(c1)N(CC1CCC(N)CC1)C(=O)/C2=C\c1c[nH]c2ccccc12.Cl
InChIInChI=1S/C28H28N4O2.ClH/c1-2-13-30-27(33)19-9-12-23-24(14-20-16-31-25-6-4-3-5-22(20)25)28(34)32(26(23)15-19)17-18-7-10-21(29)11-8-18;/h1,3-6,9,12,14-16,18,21,31H,7-8,10-11,13,17,29H2,(H,30,33);1H/b24-14-;
InChIKeyIXGPNNTWBRFYBF-LTMIIBIKSA-N
XLogP4.36
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride (CID 175970202) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride is C#CCNC(=O)c1ccc2c(c1)N(CC1CCC(N)CC1)C(=O)/C2=C\c1c[nH]c2ccccc12.Cl.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
The InChIKey is IXGPNNTWBRFYBF-LTMIIBIKSA-N. The full InChI is InChI=1S/C28H28N4O2.ClH/c1-2-13-30-27(33)19-9-12-23-24(14-20-16-31-25-6-4-3-5-22(20)25)28(34)32(26(23)15-19)17-18-7-10-21(29)11-8-18;/h1,3-6,9,12,14-16,18,21,31H,7-8,10-11,13,17,29H2,(H,30,33);1H/b24-14-;.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride?
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-(1H-indol-3-ylmethylidene)-2-oxo-N-prop-2-ynylindole-6-carboxamide;hydrochloride is sourced from PubChem (CID 175970202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).