(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole

C20H21ClN2O — CID 144891951

IUPAC(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole
SMILESCc1c[nH]c2c(OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C
InChIInChI=1S/C20H21ClN2O/c1-13-10-22-20-17(24-12-14-6-4-3-5-7-14)8-16-19(18(13)20)15(9-21)11-23(16)2/h3-8,10,15,22H,9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyWKKNGZPEQACKCW-OAHLLOKOSA-N
MW340.85 g/mol
LogP4.83
Rot. Bonds4

About (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole

(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole (PubChem CID 144891951) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole.

Molecular Properties

Compound Name(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole
PubChem CID144891951
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole
SMILESCc1c[nH]c2c(OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C
InChIInChI=1S/C20H21ClN2O/c1-13-10-22-20-17(24-12-14-6-4-3-5-7-14)8-16-19(18(13)20)15(9-21)11-23(16)2/h3-8,10,15,22H,9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyWKKNGZPEQACKCW-OAHLLOKOSA-N
XLogP4.83
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole with MolForge

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Related Compounds

tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 22872751
[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
CID 140917014
(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
CID 135149153
9H-fluoren-9-ylmethyl N-[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-2-oxoethyl]-N-[2-(8-ethyl-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl)-2-oxoethyl]carbamate
CID 118261675
8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 122213225
6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one
CID 22924322
1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
CID 77423433
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 176910540
tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 91056745
6,19-dimethyl-5,20-bis(phenylmethoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 102507798

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole?
The IUPAC name of (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole (CID 144891951) is (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole.
What is the SMILES notation for (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole?
The canonical SMILES for (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole is Cc1c[nH]c2c(OCc3ccccc3)cc3c(c12)[C@H](CCl)CN3C.
What is the InChIKey of (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole?
The InChIKey is WKKNGZPEQACKCW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-13-10-22-20-17(24-12-14-6-4-3-5-7-14)8-16-19(18(13)20)15(9-21)11-23(16)2/h3-8,10,15,22H,9,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole?
(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole has a molecular weight of 340.85 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole is sourced from PubChem (CID 144891951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).