10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C31H29ClN4O4 — CID 118261713

IUPAC10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CN(C(=O)C14CC(C(=O)N5CC(CCl)c6c5cc(O)c5[nH]cc(C)c65)(C1)C4)C3=CC2=O
InChIInChI=1S/C31H29ClN4O4/c1-14-7-33-25-19(37)3-18-23(22(14)25)16(6-32)9-35(18)27(39)29-11-30(12-29,13-29)28(40)36-10-17-5-31(17)21(36)4-20(38)26-24(31)15(2)8-34-26/h3-4,7-8,16-17,33-34,37H,5-6,9-13H2,1-2H3
InChIKeyNGAYJZUDHIPXCA-UHFFFAOYSA-N
MW557.05 g/mol
LogP4.54
Rot. Bonds3

About 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 118261713) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID118261713
Molecular FormulaC31H29ClN4O4
Molecular Weight557.05 g/mol
Exact Mass556.19
IUPAC Name10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CN(C(=O)C14CC(C(=O)N5CC(CCl)c6c5cc(O)c5[nH]cc(C)c65)(C1)C4)C3=CC2=O
InChIInChI=1S/C31H29ClN4O4/c1-14-7-33-25-19(37)3-18-23(22(14)25)16(6-32)9-35(18)27(39)29-11-30(12-29,13-29)28(40)36-10-17-5-31(17)21(36)4-20(38)26-24(31)15(2)8-34-26/h3-4,7-8,16-17,33-34,37H,5-6,9-13H2,1-2H3
InChIKeyNGAYJZUDHIPXCA-UHFFFAOYSA-N
XLogP4.54
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 118261713) is 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is Cc1c[nH]c2c1C13CC1CN(C(=O)C14CC(C(=O)N5CC(CCl)c6c5cc(O)c5[nH]cc(C)c65)(C1)C4)C3=CC2=O.
What is the InChIKey of 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is NGAYJZUDHIPXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c1-14-7-33-25-19(37)3-18-23(22(14)25)16(6-32)9-35(18)27(39)29-11-30(12-29,13-29)28(40)36-10-17-5-31(17)21(36)4-20(38)26-24(31)15(2)8-34-26/h3-4,7-8,16-17,33-34,37H,5-6,9-13H2,1-2H3.
What are the key properties of 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 557.05 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 118261713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).