benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C27H30N4O3S — CID 24640715

About benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 24640715) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 24640715
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CN(C)C(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1cccs1
• InChI: InChI=1S/C27H30N4O3S/c1-31(2)24(25-13-8-14-35-25)17-29-26(32)23(15-20-16-28-22-12-7-6-11-21(20)22)30-27(33)34-18-19-9-4-3-5-10-19/h3-14,16,23-24,28H,15,17-18H2,1-2H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1
• InChIKey: DQYPNYVNUZXTBY-UXMRNZNESA-N
• XLogP: 4.49
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 24640715) is benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CN(C)C(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1cccs1.

What is the InChIKey of benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is DQYPNYVNUZXTBY-UXMRNZNESA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-31(2)24(25-13-8-14-35-25)17-29-26(32)23(15-20-16-28-22-12-7-6-11-21(20)22)30-27(33)34-18-19-9-4-3-5-10-19/h3-14,16,23-24,28H,15,17-18H2,1-2H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24640715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).