N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide

C20H24ClN3O2 — CID 134709436

IUPACN-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H24ClN3O2/c1-11-16-9-14(21)4-5-17(16)22-19(11)20(26)24(3)15-6-12-8-18(25)23(2)10-13(12)7-15/h4-5,9,12-13,15,22H,6-8,10H2,1-3H3/t12-,13+,15-/m1/s1
InChIKeyLJSGWPJZVRUBJR-VNHYZAJKSA-N
MW373.88 g/mol
LogP3.46
Rot. Bonds2

About N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide

N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide (PubChem CID 134709436) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide
PubChem CID134709436
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC NameN-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H24ClN3O2/c1-11-16-9-14(21)4-5-17(16)22-19(11)20(26)24(3)15-6-12-8-18(25)23(2)10-13(12)7-15/h4-5,9,12-13,15,22H,6-8,10H2,1-3H3/t12-,13+,15-/m1/s1
InChIKeyLJSGWPJZVRUBJR-VNHYZAJKSA-N
XLogP3.46
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide (CID 134709436) is N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide is Cc1c(C(=O)N(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide?
The InChIKey is LJSGWPJZVRUBJR-VNHYZAJKSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-11-16-9-14(21)4-5-17(16)22-19(11)20(26)24(3)15-6-12-8-18(25)23(2)10-13(12)7-15/h4-5,9,12-13,15,22H,6-8,10H2,1-3H3/t12-,13+,15-/m1/s1.
What are the key properties of N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide?
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide has a molecular weight of 373.88 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-5-chloro-N,3-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 134709436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).