N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide

C30H31N5O3 — CID 59688784

About N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide

N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide (PubChem CID 59688784) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide
• PubChem CID: 59688784
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide
• SMILES: C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(NC(=O)N3CCOCC3)c2)c2ccccc2N1
• InChI: InChI=1S/C30H31N5O3/c1-20-11-13-35(28-5-3-2-4-26(28)32-20)29(36)23-6-8-24(21-7-9-25-22(18-21)10-12-31-25)27(19-23)33-30(37)34-14-16-38-17-15-34/h2-10,12,18-20,31-32H,11,13-17H2,1H3,(H,33,37)/t20-/m0/s1
• InChIKey: PSKZUGQBRWOIPP-FQEVSTJZSA-N
• XLogP: 5.55
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide?

The IUPAC name of N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide (CID 59688784) is N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide?

The canonical SMILES for N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide is C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(NC(=O)N3CCOCC3)c2)c2ccccc2N1.

What is the InChIKey of N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide?

The InChIKey is PSKZUGQBRWOIPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-20-11-13-35(28-5-3-2-4-26(28)32-20)29(36)23-6-8-24(21-7-9-25-22(18-21)10-12-31-25)27(19-23)33-30(37)34-14-16-38-17-15-34/h2-10,12,18-20,31-32H,11,13-17H2,1H3,(H,33,37)/t20-/m0/s1.

What are the key properties of N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide?

N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 5.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 59688784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).