3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid

C36H29NO6 — CID 91067962

IUPAC3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2c(OCc3ccccc3)cc3c(c2c1)C(CO)CN3C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H29NO6/c38-19-24-18-37(36(41)43-21-31-27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)32-17-33(42-20-22-8-2-1-3-9-22)29-15-14-23(35(39)40)16-30(29)34(24)32/h1-17,24,31,38H,18-21H2,(H,39,40)
InChIKeyXZXVJHLPIWHHEN-UHFFFAOYSA-N
MW571.63 g/mol
LogP6.96
Rot. Bonds7

About 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid

3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid (PubChem CID 91067962) has the molecular formula C36H29NO6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid
PubChem CID91067962
Molecular FormulaC36H29NO6
Molecular Weight571.63 g/mol
Exact Mass571.20
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2c(OCc3ccccc3)cc3c(c2c1)C(CO)CN3C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H29NO6/c38-19-24-18-37(36(41)43-21-31-27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)32-17-33(42-20-22-8-2-1-3-9-22)29-15-14-23(35(39)40)16-30(29)34(24)32/h1-17,24,31,38H,18-21H2,(H,39,40)
InChIKeyXZXVJHLPIWHHEN-UHFFFAOYSA-N
XLogP6.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 122213225
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-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 63404851
(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
CID 135149153
1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
CID 69140720
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826
9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
CID 118265216
9H-fluoren-9-ylmethyl 7-(4-cyano-3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939171
(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate
CID 157499563
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid (CID 91067962) is 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid is O=C(O)c1ccc2c(OCc3ccccc3)cc3c(c2c1)C(CO)CN3C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid?
The InChIKey is XZXVJHLPIWHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO6/c38-19-24-18-37(36(41)43-21-31-27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)32-17-33(42-20-22-8-2-1-3-9-22)29-15-14-23(35(39)40)16-30(29)34(24)32/h1-17,24,31,38H,18-21H2,(H,39,40).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid?
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid has a molecular weight of 571.63 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid is sourced from PubChem (CID 91067962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).