N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C26H25N5O3S — CID 124669710

About N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 124669710) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 124669710
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)[C@@H](C)NC(=O)c3ccc4nc(-n5cccc5)sc4c3)c2c1
• InChI: InChI=1S/C26H25N5O3S/c1-16(24(32)27-10-9-18-15-28-21-8-6-19(34-2)14-20(18)21)29-25(33)17-5-7-22-23(13-17)35-26(30-22)31-11-3-4-12-31/h3-8,11-16,28H,9-10H2,1-2H3,(H,27,32)(H,29,33)/t16-/m1/s1
• InChIKey: YXWGCTGYFMPQRT-MRXNPFEDSA-N
• XLogP: 4.05
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 124669710) is N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is COc1ccc2[nH]cc(CCNC(=O)[C@@H](C)NC(=O)c3ccc4nc(-n5cccc5)sc4c3)c2c1.

What is the InChIKey of N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The InChIKey is YXWGCTGYFMPQRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-16(24(32)27-10-9-18-15-28-21-8-6-19(34-2)14-20(18)21)29-25(33)17-5-7-22-23(13-17)35-26(30-22)31-11-3-4-12-31/h3-8,11-16,28H,9-10H2,1-2H3,(H,27,32)(H,29,33)/t16-/m1/s1.

What are the key properties of N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 124669710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).