(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride

C22H28ClN3O — CID 175970224

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccccc32)[nH]1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-14-11-15(2)24-20(14)12-19-18-5-3-4-6-21(18)25(22(19)26)13-16-7-9-17(23)10-8-16;/h3-6,11-12,16-17,24H,7-10,13,23H2,1-2H3;1H/b19-12-;
InChIKeyPSDAWZMNYVADDO-JHMJKTBASA-N
MW385.94 g/mol
LogP4.46
Rot. Bonds3

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride (PubChem CID 175970224) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
PubChem CID175970224
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccccc32)[nH]1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-14-11-15(2)24-20(14)12-19-18-5-3-4-6-21(18)25(22(19)26)13-16-7-9-17(23)10-8-16;/h3-6,11-12,16-17,24H,7-10,13,23H2,1-2H3;1H/b19-12-;
InChIKeyPSDAWZMNYVADDO-JHMJKTBASA-N
XLogP4.46
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 5329102
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CID 77992
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CID 5329106
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CID 5329098
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CID 123015
CID 123015
CID 16662431
CID 16662431
CID 56935577
CID 56935577
CID 132496
CID 132496
CID 589075
CID 589075
CID 10292573
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CID 9863281
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CID 145343771
CID 145343771

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride (CID 175970224) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride is Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccccc32)[nH]1.Cl.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride?
The InChIKey is PSDAWZMNYVADDO-JHMJKTBASA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-14-11-15(2)24-20(14)12-19-18-5-3-4-6-21(18)25(22(19)26)13-16-7-9-17(23)10-8-16;/h3-6,11-12,16-17,24H,7-10,13,23H2,1-2H3;1H/b19-12-;.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride?
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride is sourced from PubChem (CID 175970224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).