N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C30H31Cl2N5O5 — CID 167424932

About N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424932) has the molecular formula C30H31Cl2N5O5 and a molecular weight of 612.51 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 167424932
• Molecular Formula: C30H31Cl2N5O5
• Molecular Weight: 612.51 g/mol
• Exact Mass: 611.17
• IUPAC Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: O=C(NC1CC1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)C1C2C3C=CC(C3)C2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
• InChI: InChI=1S/C30H31Cl2N5O5/c31-16-9-20(32)18-11-23(35-21(18)10-16)30(42)37-12-19-13-1-2-14(7-13)24(19)25(37)28(40)36-22(8-15-5-6-33-27(15)39)26(38)29(41)34-17-3-4-17/h1-2,9-11,13-15,17,19,22,24-25,35H,3-8,12H2,(H,33,39)(H,34,41)(H,36,40)/t13?,14?,15-,19?,22?,24?,25?/m0/s1
• InChIKey: MDLJPVWEEFEKBD-ZGPAEXEASA-N
• XLogP: 2.60
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424932) is N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is O=C(NC1CC1)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)C1C2C3C=CC(C3)C2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.

What is the InChIKey of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is MDLJPVWEEFEKBD-ZGPAEXEASA-N. The full InChI is InChI=1S/C30H31Cl2N5O5/c31-16-9-20(32)18-11-23(35-21(18)10-16)30(42)37-12-19-13-1-2-14(7-13)24(19)25(37)28(40)36-22(8-15-5-6-33-27(15)39)26(38)29(41)34-17-3-4-17/h1-2,9-11,13-15,17,19,22,24-25,35H,3-8,12H2,(H,33,39)(H,34,41)(H,36,40)/t13?,14?,15-,19?,22?,24?,25?/m0/s1.

What are the key properties of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 612.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-(4,6-dichloro-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).