[8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite

C30H30ClN4O6P — CID 144891976

IUPAC[8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite
SMILESCc1c[nH]c2c(O)cc3c(c12)CCN3C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OP(O)O)c3[nH]cc(C)c43)(C1)C2
InChIInChI=1S/C30H30ClN4O6P/c1-14-8-32-25-20(36)5-18-17(22(14)25)3-4-34(18)27(37)29-11-30(12-29,13-29)28(38)35-10-16(7-31)24-19(35)6-21(41-42(39)40)26-23(24)15(2)9-33-26/h5-6,8-9,16,32-33,36,39-40H,3-4,7,10-13H2,1-2H3
InChIKeyJVRCCEQHTPUKKQ-UHFFFAOYSA-N
MW609.02 g/mol
LogP4.99
Rot. Bonds5

About [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite

[8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite (PubChem CID 144891976) has the molecular formula C30H30ClN4O6P and a molecular weight of 609.02 g/mol. Its IUPAC name is [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite.

Molecular Properties

Compound Name[8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite
PubChem CID144891976
Molecular FormulaC30H30ClN4O6P
Molecular Weight609.02 g/mol
Exact Mass608.16
IUPAC Name[8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite
SMILESCc1c[nH]c2c(O)cc3c(c12)CCN3C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OP(O)O)c3[nH]cc(C)c43)(C1)C2
InChIInChI=1S/C30H30ClN4O6P/c1-14-8-32-25-20(36)5-18-17(22(14)25)3-4-34(18)27(37)29-11-30(12-29,13-29)28(38)35-10-16(7-31)24-19(35)6-21(41-42(39)40)26-23(24)15(2)9-33-26/h5-6,8-9,16,32-33,36,39-40H,3-4,7,10-13H2,1-2H3
InChIKeyJVRCCEQHTPUKKQ-UHFFFAOYSA-N
XLogP4.99
TPSA142.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.02
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-[4-[(E)-3-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 44302999
N-[5-[(E)-3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]butanamide
CID 6181210
2-N,5-N-bis[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1H-pyrrole-2,5-dicarboxamide
CID 9962905
N-[2-[(8R)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 10554061
tert-butyl-(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxylate
CID 10914680
(S)-N-[2-[[1-(chloromethyl)-1,6-dihydro-5-hydroxy-8-methylbenzo[1,2-b:4,3-b']dipyrrol-3(2H)-yl]carbonyl]-1H-indol-5-yl]-1H-Indole-2-carboxamide
CID 13895871
tert-butyl 8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 13895875
6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one;azane;hydrochloride
CID 22924321
5-N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-2-N-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-1H-pyrrole-2,5-dicarboxamide
CID 53884823
(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylic acid
CID 54098095
1-(chloromethyl)-1,6-dihydro-5-hydroxy-8-methyl-benzo[1,2-b:4,3-b']dipyrrole-3(2H)-carboxylic acid
CID 54098096
tert-butyl N-[6-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-6-oxohexyl]carbamate
CID 54129643

Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?
The IUPAC name of [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite (CID 144891976) is [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite.
What is the SMILES notation for [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?
The canonical SMILES for [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite is Cc1c[nH]c2c(O)cc3c(c12)CCN3C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OP(O)O)c3[nH]cc(C)c43)(C1)C2.
What is the InChIKey of [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?
The InChIKey is JVRCCEQHTPUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN4O6P/c1-14-8-32-25-20(36)5-18-17(22(14)25)3-4-34(18)27(37)29-11-30(12-29,13-29)28(38)35-10-16(7-31)24-19(35)6-21(41-42(39)40)26-23(24)15(2)9-33-26/h5-6,8-9,16,32-33,36,39-40H,3-4,7,10-13H2,1-2H3.
What are the key properties of [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?
[8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite has a molecular weight of 609.02 g/mol, XLogP of 4.99, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(chloromethyl)-6-[3-(4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite is sourced from PubChem (CID 144891976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).