(5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide

C27H29N3O — CID 136668855

IUPAC(5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N/N=C\c5c[nH]c6ccccc56)(C4)C2)C3)cc1
InChIInChI=1S/C27H29N3O/c1-18-6-8-22(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(31)30-29-16-21-15-28-24-5-3-2-4-23(21)24/h2-9,15-16,19-20,28H,10-14,17H2,1H3,(H,30,31)/b29-16-/t19-,20+,26?,27?
InChIKeyZWRALQDDTNOFIJ-QHIAFORCSA-N
MW411.55 g/mol
LogP5.46
Rot. Bonds4

About (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide

(5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 136668855) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID136668855
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name(5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N/N=C\c5c[nH]c6ccccc56)(C4)C2)C3)cc1
InChIInChI=1S/C27H29N3O/c1-18-6-8-22(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(31)30-29-16-21-15-28-24-5-3-2-4-23(21)24/h2-9,15-16,19-20,28H,10-14,17H2,1H3,(H,30,31)/b29-16-/t19-,20+,26?,27?
InChIKeyZWRALQDDTNOFIJ-QHIAFORCSA-N
XLogP5.46
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,7S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 136912524
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 135559036
(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide
CID 98125859
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-[(2-hydroxyphenyl)methylideneamino]-3-methyladamantane-1-carboxamide
CID 171137430
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
N-(1H-indol-3-ylmethylideneamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1391069
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide (CID 136668855) is (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N/N=C\c5c[nH]c6ccccc56)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is ZWRALQDDTNOFIJ-QHIAFORCSA-N. The full InChI is InChI=1S/C27H29N3O/c1-18-6-8-22(9-7-18)26-11-19-10-20(12-26)14-27(13-19,17-26)25(31)30-29-16-21-15-28-24-5-3-2-4-23(21)24/h2-9,15-16,19-20,28H,10-14,17H2,1H3,(H,30,31)/b29-16-/t19-,20+,26?,27?.
What are the key properties of (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide?
(5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 136668855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).