methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate

C29H29N3O3 — CID 91385051

About methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate

methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate (PubChem CID 91385051) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate
• PubChem CID: 91385051
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate
• SMILES: COC(=O)c1cccc2c(CCNc3ccc(C4(c5ccnc6c5CCC6O)CC4)cc3)c[nH]c12
• InChI: InChI=1S/C29H29N3O3/c1-35-28(34)23-4-2-3-21-18(17-32-26(21)23)11-15-30-20-7-5-19(6-8-20)29(13-14-29)24-12-16-31-27-22(24)9-10-25(27)33/h2-8,12,16-17,25,30,32-33H,9-11,13-15H2,1H3
• InChIKey: MRNPFHMROPNSBL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate?

The IUPAC name of methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate (CID 91385051) is methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate.

What is the SMILES notation for methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate?

The canonical SMILES for methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(CCNc3ccc(C4(c5ccnc6c5CCC6O)CC4)cc3)c[nH]c12.

What is the InChIKey of methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate?

The InChIKey is MRNPFHMROPNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-35-28(34)23-4-2-3-21-18(17-32-26(21)23)11-15-30-20-7-5-19(6-8-20)29(13-14-29)24-12-16-31-27-22(24)9-10-25(27)33/h2-8,12,16-17,25,30,32-33H,9-11,13-15H2,1H3.

What are the key properties of methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate?

methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 91385051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).