tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate

C28H39ClN4O4 — CID 91268112

About tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 91268112) has the molecular formula C28H39ClN4O4 and a molecular weight of 531.10 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 91268112
• Molecular Formula: C28H39ClN4O4
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.27
• IUPAC Name: tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
• InChI: InChI=1S/C28H39ClN4O4/c1-28(2,3)37-27(36)33-14-12-18(13-15-33)8-11-25(34)31-22-6-4-5-7-23(22)32-26(35)24-17-19-16-20(29)9-10-21(19)30-24/h9-10,16-18,22-23,30H,4-8,11-15H2,1-3H3,(H,31,34)(H,32,35)/t22-,23+/m1/s1
• InChIKey: RWOFWJLIWIGDDH-PKTZIBPZSA-N
• XLogP: 5.41
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate (CID 91268112) is tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.

What is the InChIKey of tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is RWOFWJLIWIGDDH-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H39ClN4O4/c1-28(2,3)37-27(36)33-14-12-18(13-15-33)8-11-25(34)31-22-6-4-5-7-23(22)32-26(35)24-17-19-16-20(29)9-10-21(19)30-24/h9-10,16-18,22-23,30H,4-8,11-15H2,1-3H3,(H,31,34)(H,32,35)/t22-,23+/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 531.10 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 91268112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).