[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate

C28H24N2O4 — CID 90925574

IUPAC[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate
SMILESO=CO[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C28H24N2O4/c31-17-34-28(14-13-26-23(15-28)22-11-5-6-12-25(22)29-26)30-27(32)33-16-24-20-9-3-1-7-18(20)19-8-2-4-10-21(19)24/h1-12,17,24,29H,13-16H2,(H,30,32)/t28-/m0/s1
InChIKeyVEYWOMJKLRTVHG-NDEPHWFRSA-N
MW452.51 g/mol
LogP5.06
Rot. Bonds5

About [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate

[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate (PubChem CID 90925574) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate.

Molecular Properties

Compound Name[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate
PubChem CID90925574
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate
SMILESO=CO[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C28H24N2O4/c31-17-34-28(14-13-26-23(15-28)22-11-5-6-12-25(22)29-26)30-27(32)33-16-24-20-9-3-1-7-18(20)19-8-2-4-10-21(19)24/h1-12,17,24,29H,13-16H2,(H,30,32)/t28-/m0/s1
InChIKeyVEYWOMJKLRTVHG-NDEPHWFRSA-N
XLogP5.06
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-acetamido-1,2,4,9-tetrahydrocarbazol-3-yl) formate
CID 91386996
[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclooctyl] formate
CID 135186585
(3-amino-1,2,4,9-tetrahydrocarbazol-3-yl) formate
CID 91339726
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7020928
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7009906
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 7157187
9H-fluoren-9-ylmethyl N-[3-(9H-carbazol-3-yl)prop-2-enyl]carbamate
CID 169470522
(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydroindene-1-carboxylic acid
CID 1268153
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 51922470
9H-fluoren-9-ylmethyl N-[(2R)-1-oxopent-4-yn-2-yl]carbamate
CID 89011784

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate?
The IUPAC name of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate (CID 90925574) is [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate.
What is the SMILES notation for [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate?
The canonical SMILES for [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate is O=CO[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate?
The InChIKey is VEYWOMJKLRTVHG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-17-34-28(14-13-26-23(15-28)22-11-5-6-12-25(22)29-26)30-27(32)33-16-24-20-9-3-1-7-18(20)19-8-2-4-10-21(19)24/h1-12,17,24,29H,13-16H2,(H,30,32)/t28-/m0/s1.
What are the key properties of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate?
[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate has a molecular weight of 452.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2,4,9-tetrahydrocarbazol-3-yl] formate is sourced from PubChem (CID 90925574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).