4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide

About 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide

4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide (PubChem CID 98203117) has the molecular formula C34H43N3O2S and a molecular weight of 557.80 g/mol. Its IUPAC name is 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide.

Molecular Properties

Compound Name	4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
PubChem CID	98203117
Molecular Formula	C34H43N3O2S
Molecular Weight	557.80 g/mol
Exact Mass	557.31
IUPAC Name	4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
SMILES	Cc1cc(C)c(NC(=O)C2(N(C(=O)C[C@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCSCC2)c(C)c1
InChI	InChI=1S/C34H43N3O2S/c1-20-17-21(2)31(22(3)18-20)36-32(39)34(13-15-40-16-14-34)37(24-11-12-24)28(38)19-26-30(33(26,5)6)29-23(4)35-27-10-8-7-9-25(27)29/h7-10,17-18,24,26,30,35H,11-16,19H2,1-6H3,(H,36,39)/t26-,30-/m0/s1
InChIKey	ODVWHBVKLAUAEA-YZNIXAGQSA-N
XLogP	7.43
TPSA	65.20 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

The IUPAC name of 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide (CID 98203117) is 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide.

What is the SMILES notation for 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

The canonical SMILES for 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide is Cc1cc(C)c(NC(=O)C2(N(C(=O)C[C@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCSCC2)c(C)c1.

What is the InChIKey of 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

The InChIKey is ODVWHBVKLAUAEA-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H43N3O2S/c1-20-17-21(2)31(22(3)18-20)36-32(39)34(13-15-40-16-14-34)37(24-11-12-24)28(38)19-26-30(33(26,5)6)29-23(4)35-27-10-8-7-9-25(27)29/h7-10,17-18,24,26,30,35H,11-16,19H2,1-6H3,(H,36,39)/t26-,30-/m0/s1.

What are the key properties of 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide?

4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide has a molecular weight of 557.80 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide is sourced from PubChem (CID 98203117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).