N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide

About N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide

N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide (PubChem CID 124553082) has the molecular formula C39H48FN3O2 and a molecular weight of 609.83 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide
PubChem CID	124553082
Molecular Formula	C39H48FN3O2
Molecular Weight	609.83 g/mol
Exact Mass	609.37
IUPAC Name	N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide
SMILES	Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2ccccc2F)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCCC2)C1(C)C
InChI	InChI=1S/C39H48FN3O2/c1-24-34(29-11-5-7-13-32(29)41-24)35-30(37(35,2)3)19-33(44)43(23-28-10-4-6-12-31(28)40)39(14-8-9-15-39)36(45)42-38-20-25-16-26(21-38)18-27(17-25)22-38/h4-7,10-13,25-27,30,35,41H,8-9,14-23H2,1-3H3,(H,42,45)/t25?,26?,27?,30-,35+,38?/m0/s1
InChIKey	GLDQTLWWTUGOPI-CJSQVEJQSA-N
XLogP	8.17
TPSA	65.20 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide?

The IUPAC name of N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide (CID 124553082) is N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2ccccc2F)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCCC2)C1(C)C.

What is the InChIKey of N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide?

The InChIKey is GLDQTLWWTUGOPI-CJSQVEJQSA-N. The full InChI is InChI=1S/C39H48FN3O2/c1-24-34(29-11-5-7-13-32(29)41-24)35-30(37(35,2)3)19-33(44)43(23-28-10-4-6-12-31(28)40)39(14-8-9-15-39)36(45)42-38-20-25-16-26(21-38)18-27(17-25)22-38/h4-7,10-13,25-27,30,35,41H,8-9,14-23H2,1-3H3,(H,42,45)/t25?,26?,27?,30-,35+,38?/m0/s1.

What are the key properties of N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide?

N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide has a molecular weight of 609.83 g/mol, XLogP of 8.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-1-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 124553082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).