(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H26N2O3 — CID 122155779

IUPAC(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC2CCCCC2N1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H26N2O3/c20-15(14-8-11-4-1-2-6-13(11)18-14)19-9-12-5-3-7-17(12,10-19)16(21)22/h11-14,18H,1-10H2,(H,21,22)/t11?,12-,13?,14?,17+/m0/s1
InChIKeyBNADCDFUMGSUCT-VRTOQNDVSA-N
MW306.41 g/mol
LogP1.62
Rot. Bonds2

About (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122155779) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122155779
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC2CCCCC2N1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H26N2O3/c20-15(14-8-11-4-1-2-6-13(11)18-14)19-9-12-5-3-7-17(12,10-19)16(21)22/h11-14,18H,1-10H2,(H,21,22)/t11?,12-,13?,14?,17+/m0/s1
InChIKeyBNADCDFUMGSUCT-VRTOQNDVSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103703
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4,4-diethylpiperidin-1-yl)methanone
CID 63163516
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392362
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 162450660
(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
(3aS,6aR)-2-(1-methylcyclopentanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682511
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride
CID 119335036
(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682356
(3aS,6aR)-2-[[(1R,2S)-2-cyclopropylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012787

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122155779) is (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(C1CC2CCCCC2N1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BNADCDFUMGSUCT-VRTOQNDVSA-N. The full InChI is InChI=1S/C17H26N2O3/c20-15(14-8-11-4-1-2-6-13(11)18-14)19-9-12-5-3-7-17(12,10-19)16(21)22/h11-14,18H,1-10H2,(H,21,22)/t11?,12-,13?,14?,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122155779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).