N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide

C25H27N3O2 — CID 168865126

IUPACN-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide
SMILESCc1cccc2c1C(NC(=O)C=Cc1ccc3cnn(C4CCCCO4)c3c1)CC2
InChIInChI=1S/C25H27N3O2/c1-17-5-4-6-19-11-12-21(25(17)19)27-23(29)13-9-18-8-10-20-16-26-28(22(20)15-18)24-7-2-3-14-30-24/h4-6,8-10,13,15-16,21,24H,2-3,7,11-12,14H2,1H3,(H,27,29)
InChIKeyNEXNSXXDMSQXKR-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.86
Rot. Bonds4

About N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide

N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide (PubChem CID 168865126) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide
PubChem CID168865126
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide
SMILESCc1cccc2c1C(NC(=O)C=Cc1ccc3cnn(C4CCCCO4)c3c1)CC2
InChIInChI=1S/C25H27N3O2/c1-17-5-4-6-19-11-12-21(25(17)19)27-23(29)13-9-18-8-10-20-16-26-28(22(20)15-18)24-7-2-3-14-30-24/h4-6,8-10,13,15-16,21,24H,2-3,7,11-12,14H2,1H3,(H,27,29)
InChIKeyNEXNSXXDMSQXKR-UHFFFAOYSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide with MolForge

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Related Compounds

3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide
CID 175874414
3-[1-(oxetan-2-yl)indazol-6-yl]prop-2-enamide
CID 175874404
2-[5-methyl-1-(oxan-2-yl)indazol-6-yl]acetic acid
CID 126485697
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
1-[(2S)-oxan-2-yl]indazole
CID 124562379
[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 175182544
2-[carboxymethyl-[5-methyl-1-(oxan-2-yl)indazol-6-yl]amino]acetic acid
CID 58135085
2-methyl-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793214
(E)-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)-3-[3-methyl-1-(oxan-2-yl)indazol-6-yl]prop-2-enamide
CID 169172989
bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate
CID 168860829
[1-(oxan-2-yl)indazol-6-yl]methanamine
CID 18616200
[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate
CID 97302341

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide?
The IUPAC name of N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide (CID 168865126) is N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide.
What is the SMILES notation for N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide?
The canonical SMILES for N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide is Cc1cccc2c1C(NC(=O)C=Cc1ccc3cnn(C4CCCCO4)c3c1)CC2.
What is the InChIKey of N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide?
The InChIKey is NEXNSXXDMSQXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-5-4-6-19-11-12-21(25(17)19)27-23(29)13-9-18-8-10-20-16-26-28(22(20)15-18)24-7-2-3-14-30-24/h4-6,8-10,13,15-16,21,24H,2-3,7,11-12,14H2,1H3,(H,27,29).
What are the key properties of N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide?
N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-2,3-dihydro-1H-inden-1-yl)-3-[1-(oxan-2-yl)indazol-6-yl]prop-2-enamide is sourced from PubChem (CID 168865126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).