N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride

C27H40ClN5O3 — CID 21060590

About N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride

N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride (PubChem CID 21060590) has the molecular formula C27H40ClN5O3 and a molecular weight of 518.10 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride
• PubChem CID: 21060590
• Molecular Formula: C27H40ClN5O3
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride
• SMILES: CN1CCC(N2CCN(C(=O)[C@H](CC3CCOCC3)NC(=O)c3ccc4cc[nH]c4c3)CC2)CC1.Cl
• InChI: InChI=1S/C27H39N5O3.ClH/c1-30-10-5-23(6-11-30)31-12-14-32(15-13-31)27(34)25(18-20-7-16-35-17-8-20)29-26(33)22-3-2-21-4-9-28-24(21)19-22;/h2-4,9,19-20,23,25,28H,5-8,10-18H2,1H3,(H,29,33);1H/t25-;/m0./s1
• InChIKey: LTWQBWDTUSFDQF-UQIIZPHYSA-N
• XLogP: 2.74
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride?

The IUPAC name of N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride (CID 21060590) is N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride?

The canonical SMILES for N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride is CN1CCC(N2CCN(C(=O)[C@H](CC3CCOCC3)NC(=O)c3ccc4cc[nH]c4c3)CC2)CC1.Cl.

What is the InChIKey of N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride?

The InChIKey is LTWQBWDTUSFDQF-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H39N5O3.ClH/c1-30-10-5-23(6-11-30)31-12-14-32(15-13-31)27(34)25(18-20-7-16-35-17-8-20)29-26(33)22-3-2-21-4-9-28-24(21)19-22;/h2-4,9,19-20,23,25,28H,5-8,10-18H2,1H3,(H,29,33);1H/t25-;/m0./s1.

What are the key properties of N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride?

N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride has a molecular weight of 518.10 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride is sourced from PubChem (CID 21060590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).