N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C34H29ClN4O3S — CID 99130048

About N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99130048) has the molecular formula C34H29ClN4O3S and a molecular weight of 609.15 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99130048
• Molecular Formula: C34H29ClN4O3S
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H29ClN4O3S/c1-21-12-13-25(35)19-30(21)38-32(40)22(2)43-27-16-14-26(15-17-27)37-34(42)31(39-33(41)23-8-4-3-5-9-23)18-24-20-36-29-11-7-6-10-28(24)29/h3-20,22,36H,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b31-18-/t22-/m0/s1
• InChIKey: XAKKANLSOPFCCE-MUKWFXSPSA-N
• XLogP: 7.66
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 99130048) is N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XAKKANLSOPFCCE-MUKWFXSPSA-N. The full InChI is InChI=1S/C34H29ClN4O3S/c1-21-12-13-25(35)19-30(21)38-32(40)22(2)43-27-16-14-26(15-17-27)37-34(42)31(39-33(41)23-8-4-3-5-9-23)18-24-20-36-29-11-7-6-10-28(24)29/h3-20,22,36H,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b31-18-/t22-/m0/s1.

What are the key properties of N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 609.15 g/mol, XLogP of 7.66, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99130048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).