N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide

C32H34N4O4 — CID 127024513

About N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 127024513) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide
• PubChem CID: 127024513
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide
• SMILES: COc1cc2c(cc1OC)NC(C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC1CCCc3ccccc31)C2
• InChI: InChI=1S/C32H34N4O4/c1-39-29-16-20-14-27(34-26(20)17-30(29)40-2)31(37)36-28(15-21-18-33-24-12-6-5-11-23(21)24)32(38)35-25-13-7-9-19-8-3-4-10-22(19)25/h3-6,8,10-12,16-18,25,27-28,33-34H,7,9,13-15H2,1-2H3,(H,35,38)(H,36,37)/t25?,27?,28-/m0/s1
• InChIKey: ZZQQSSBNJXWEKY-JYDSIEHBSA-N
• XLogP: 4.44
• TPSA: 104.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide (CID 127024513) is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide is COc1cc2c(cc1OC)NC(C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC1CCCc3ccccc31)C2.

What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide?

The InChIKey is ZZQQSSBNJXWEKY-JYDSIEHBSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-39-29-16-20-14-27(34-26(20)17-30(29)40-2)31(37)36-28(15-21-18-33-24-12-6-5-11-23(21)24)32(38)35-25-13-7-9-19-8-3-4-10-22(19)25/h3-6,8,10-12,16-18,25,27-28,33-34H,7,9,13-15H2,1-2H3,(H,35,38)(H,36,37)/t25?,27?,28-/m0/s1.

What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide?

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 127024513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).