methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate

C26H22ClNO4 — CID 175351232

IUPACmethyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1c2cccc(Cl)c2CC1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22ClNO4/c1-31-25(29)24-19-11-6-12-22(27)20(19)13-23(24)28-26(30)32-14-21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)21/h2-12,21,23-24H,13-14H2,1H3,(H,28,30)
InChIKeyAJTADVYMSXNCFS-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.06
Rot. Bonds4

About methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate

methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 175351232) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID175351232
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Namemethyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1c2cccc(Cl)c2CC1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22ClNO4/c1-31-25(29)24-19-11-6-12-22(27)20(19)13-23(24)28-26(30)32-14-21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)21/h2-12,21,23-24H,13-14H2,1H3,(H,28,30)
InChIKeyAJTADVYMSXNCFS-UHFFFAOYSA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate with MolForge

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Related Compounds

CID 101238530
CID 101238530
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
(1S,2S,3S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
CID 102260015
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(3R,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-2,2,6,6-tetramethylpiperidine-3-carboxylic acid
CID 46781668
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
CID 166803824
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate (CID 175351232) is methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate is COC(=O)C1c2cccc(Cl)c2CC1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is AJTADVYMSXNCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-31-25(29)24-19-11-6-12-22(27)20(19)13-23(24)28-26(30)32-14-21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)21/h2-12,21,23-24H,13-14H2,1H3,(H,28,30).
What are the key properties of methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate?
methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 175351232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).