2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone

C29H35N3O — CID 158694166

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone
SMILESCc1cc(-c2[nH]c3ccc([C@H]4C[C@H]4C(=O)CC4CCC5CNCC54)cc3c2C(C)C)ccn1
InChIInChI=1S/C29H35N3O/c1-16(2)28-24-11-18(6-7-26(24)32-29(28)20-8-9-31-17(3)10-20)22-13-23(22)27(33)12-19-4-5-21-14-30-15-25(19)21/h6-11,16,19,21-23,25,30,32H,4-5,12-15H2,1-3H3/t19?,21?,22-,23-,25?/m1/s1
InChIKeyIGSLYHZCTFWGCG-UXPFASJQSA-N
MW441.62 g/mol
LogP5.97
Rot. Bonds6

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone (PubChem CID 158694166) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone
PubChem CID158694166
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone
SMILESCc1cc(-c2[nH]c3ccc([C@H]4C[C@H]4C(=O)CC4CCC5CNCC54)cc3c2C(C)C)ccn1
InChIInChI=1S/C29H35N3O/c1-16(2)28-24-11-18(6-7-26(24)32-29(28)20-8-9-31-17(3)10-20)22-13-23(22)27(33)12-19-4-5-21-14-30-15-25(19)21/h6-11,16,19,21-23,25,30,32H,4-5,12-15H2,1-3H3/t19?,21?,22-,23-,25?/m1/s1
InChIKeyIGSLYHZCTFWGCG-UXPFASJQSA-N
XLogP5.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(1R,2R)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 157373153
N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanamide
CID 151463876
2-(2-hydroxypropylamino)-1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 155802604
2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-N-(pyrrolidin-3-ylmethyl)propanamide
CID 155210880
N-[(4-aminocyclohexyl)methyl]-2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanamide
CID 154641090
1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 134329412
[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-pyrrolidin-2-ylmethanone
CID 175343898
(3-methyloxetan-3-yl)-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methanone
CID 134329539
2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-3-(pyrrolidin-3-ylmethyl)-2H-1,3-oxazole-4-carboxamide
CID 170167932
2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-N-pyrrolidin-3-ylpropanamide
CID 155210865
5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
CID 134329764
4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one
CID 158912677

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone (CID 158694166) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone is Cc1cc(-c2[nH]c3ccc([C@H]4C[C@H]4C(=O)CC4CCC5CNCC54)cc3c2C(C)C)ccn1.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone?
The InChIKey is IGSLYHZCTFWGCG-UXPFASJQSA-N. The full InChI is InChI=1S/C29H35N3O/c1-16(2)28-24-11-18(6-7-26(24)32-29(28)20-8-9-31-17(3)10-20)22-13-23(22)27(33)12-19-4-5-21-14-30-15-25(19)21/h6-11,16,19,21-23,25,30,32H,4-5,12-15H2,1-3H3/t19?,21?,22-,23-,25?/m1/s1.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone has a molecular weight of 441.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-1-[(1R,2S)-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]cyclopropyl]ethanone is sourced from PubChem (CID 158694166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).