N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C23H32N4O3 — CID 125008294

IUPACN-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C23H32N4O3/c1-17(28)24-19-7-12-26(13-8-19)16-23(30)9-4-11-27(14-10-23)22(29)21-15-18-5-2-3-6-20(18)25-21/h2-3,5-6,15,19,25,30H,4,7-14,16H2,1H3,(H,24,28)/t23-/m0/s1
InChIKeyUTZNELZVKHTPOI-QHCPKHFHSA-N
MW412.53 g/mol
LogP2.13
Rot. Bonds4

About N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 125008294) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID125008294
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C23H32N4O3/c1-17(28)24-19-7-12-26(13-8-19)16-23(30)9-4-11-27(14-10-23)22(29)21-15-18-5-2-3-6-20(18)25-21/h2-3,5-6,15,19,25,30H,4,7-14,16H2,1H3,(H,24,28)/t23-/m0/s1
InChIKeyUTZNELZVKHTPOI-QHCPKHFHSA-N
XLogP2.13
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 125008294) is N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1.
What is the InChIKey of N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is UTZNELZVKHTPOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-17(28)24-19-7-12-26(13-8-19)16-23(30)9-4-11-27(14-10-23)22(29)21-15-18-5-2-3-6-20(18)25-21/h2-3,5-6,15,19,25,30H,4,7-14,16H2,1H3,(H,24,28)/t23-/m0/s1.
What are the key properties of N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 125008294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).