3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C27H27ClN4O2 — CID 76838620

About 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838620) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838620
• Molecular Formula: C27H27ClN4O2
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.18
• IUPAC Name: 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)[nH]1)NO
• InChI: InChI=1S/C27H27ClN4O2/c28-26-11-8-21(30-26)17-32(14-13-20-16-29-24-4-2-1-3-22(20)24)25-10-7-19-15-18(5-9-23(19)25)6-12-27(33)31-34/h1-6,8-9,11-12,15-16,25,29-30,34H,7,10,13-14,17H2,(H,31,33)
• InChIKey: DOQRITFEEJQHBT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 84.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838620) is 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)[nH]1)NO.

What is the InChIKey of 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The InChIKey is DOQRITFEEJQHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c28-26-11-8-21(30-26)17-32(14-13-20-16-29-24-4-2-1-3-22(20)24)25-10-7-19-15-18(5-9-23(19)25)6-12-27(33)31-34/h1-6,8-9,11-12,15-16,25,29-30,34H,7,10,13-14,17H2,(H,31,33).

What are the key properties of 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 474.99 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).