(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

About (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 163632725) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name	(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID	163632725
Molecular Formula	C26H29F2N3O5
Molecular Weight	501.53 g/mol
Exact Mass	501.21
IUPAC Name	(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILES	COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12
InChI	InChI=1S/C26H29F2N3O5/c1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33/h4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34)/t15-,16-,20-,25-/m0/s1
InChIKey	HLIHFMDCYWWIAT-YUHVURDYSA-N
XLogP	3.25
TPSA	108.57 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 163632725) is (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCCC3=O)CC4(F)F)cc12.

What is the InChIKey of (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is HLIHFMDCYWWIAT-YUHVURDYSA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-36-22-8-4-6-18-17(22)10-19(30-18)24(35)31-14-25(13-26(25,27)28)11-20(31)23(34)29-16(12-32)9-15-5-2-3-7-21(15)33/h4,6,8,10,12,15-16,20,30H,2-3,5,7,9,11,13-14H2,1H3,(H,29,34)/t15-,16-,20-,25-/m0/s1.

What are the key properties of (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 163632725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).