(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C20H26N4O2 — CID 120963749

IUPAC(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1[nH]c2c(C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C(C)C)cccc2c1C
InChIInChI=1S/C20H26N4O2/c1-11(2)24-17-8-9-23(10-16(17)22-20(24)26)19(25)15-7-5-6-14-12(3)13(4)21-18(14)15/h5-7,11,16-17,21H,8-10H2,1-4H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyPTRVHSJJVWTAIV-SJORKVTESA-N
MW354.45 g/mol
LogP2.80
Rot. Bonds2

About (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963749) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963749
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1[nH]c2c(C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C(C)C)cccc2c1C
InChIInChI=1S/C20H26N4O2/c1-11(2)24-17-8-9-23(10-16(17)22-20(24)26)19(25)15-7-5-6-14-12(3)13(4)21-18(14)15/h5-7,11,16-17,21H,8-10H2,1-4H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyPTRVHSJJVWTAIV-SJORKVTESA-N
XLogP2.80
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethyl-1H-indol-7-yl)-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 71909803
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 74233521
(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N-propylpiperidine-3-carboxamide
CID 94365647
(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 72848556
(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone
CID 22017548
(2,3-dimethyl-1H-indol-7-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31999452
(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
CID 133134961
(2,3-dimethyl-1H-indol-7-yl)-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99976366

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963749) is (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is Cc1[nH]c2c(C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C(C)C)cccc2c1C.
What is the InChIKey of (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is PTRVHSJJVWTAIV-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N4O2/c1-11(2)24-17-8-9-23(10-16(17)22-20(24)26)19(25)15-7-5-6-14-12(3)13(4)21-18(14)15/h5-7,11,16-17,21H,8-10H2,1-4H3,(H,22,26)/t16-,17+/m1/s1.
What are the key properties of (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).