1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole

C20H18ClNO — CID 77423433

IUPAC1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
SMILESClCC1CNc2cc(OCc3ccccc3)c3ccccc3c21
InChIInChI=1S/C20H18ClNO/c21-11-15-12-22-18-10-19(23-13-14-6-2-1-3-7-14)16-8-4-5-9-17(16)20(15)18/h1-10,15,22H,11-13H2
InChIKeyVGRNKEXSTFSSOZ-UHFFFAOYSA-N
MW323.82 g/mol
LogP5.17
Rot. Bonds4

About 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole

1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole (PubChem CID 77423433) has the molecular formula C20H18ClNO and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole.

Molecular Properties

Compound Name1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
PubChem CID77423433
Molecular FormulaC20H18ClNO
Molecular Weight323.82 g/mol
Exact Mass323.11
IUPAC Name1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
SMILESClCC1CNc2cc(OCc3ccccc3)c3ccccc3c21
InChIInChI=1S/C20H18ClNO/c21-11-15-12-22-18-10-19(23-13-14-6-2-1-3-7-14)16-8-4-5-9-17(16)20(15)18/h1-10,15,22H,11-13H2
InChIKeyVGRNKEXSTFSSOZ-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.82
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole
CID 172703596
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
CID 175786411
(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
CID 135149153
[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
CID 157260371
(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 175944059
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 154661155
12-(hydroxymethyl)-5-phenylmethoxy-10,11,11a,12-tetrahydro-9H-naphtho[2,1-f]indolizin-7-one
CID 11257312
9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate
CID 118254401
3-(azetidin-3-yloxy)-5-chloro-2-phenylmethoxypyridine
CID 58405049
(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole
CID 144891951

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole?
The IUPAC name of 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole (CID 77423433) is 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole.
What is the SMILES notation for 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole?
The canonical SMILES for 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole is ClCC1CNc2cc(OCc3ccccc3)c3ccccc3c21.
What is the InChIKey of 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole?
The InChIKey is VGRNKEXSTFSSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO/c21-11-15-12-22-18-10-19(23-13-14-6-2-1-3-7-14)16-8-4-5-9-17(16)20(15)18/h1-10,15,22H,11-13H2.
What are the key properties of 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole?
1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole has a molecular weight of 323.82 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole is sourced from PubChem (CID 77423433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).