(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate

C30H31FN4O3S — CID 68613855

About (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate

(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate (PubChem CID 68613855) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
• PubChem CID: 68613855
• Molecular Formula: C30H31FN4O3S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.21
• IUPAC Name: (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
• SMILES: Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)Oc2cc3cc(F)ccc3n2C)c1
• InChI: InChI=1S/C30H31FN4O3S/c1-18-6-5-7-20(14-18)27-26(33-28(39-27)19-9-10-19)29(36)35-13-4-3-8-23(35)17-32-30(37)38-25-16-21-15-22(31)11-12-24(21)34(25)2/h5-7,11-12,14-16,19,23H,3-4,8-10,13,17H2,1-2H3,(H,32,37)/t23-/m0/s1
• InChIKey: MPDWOOFRSHJBIZ-QHCPKHFHSA-N
• XLogP: 6.41
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?

The IUPAC name of (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate (CID 68613855) is (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate.

What is the SMILES notation for (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?

The canonical SMILES for (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate is Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)Oc2cc3cc(F)ccc3n2C)c1.

What is the InChIKey of (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?

The InChIKey is MPDWOOFRSHJBIZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-18-6-5-7-20(14-18)27-26(33-28(39-27)19-9-10-19)29(36)35-13-4-3-8-23(35)17-32-30(37)38-25-16-21-15-22(31)11-12-24(21)34(25)2/h5-7,11-12,14-16,19,23H,3-4,8-10,13,17H2,1-2H3,(H,32,37)/t23-/m0/s1.

What are the key properties of (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?

(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 546.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 68613855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).