3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid

C28H26N2O6 — CID 171887462

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1c(C(=O)O)[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O6/c31-23(26(32)24-20-11-5-6-12-22(20)30-25(24)27(33)34)13-14-29-28(35)36-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-12,21,23,26,30-32H,13-15H2,(H,29,35)(H,33,34)
InChIKeyDYAAXERLDNKYGR-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.19
Rot. Bonds8

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid (PubChem CID 171887462) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
PubChem CID171887462
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1c(C(=O)O)[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O6/c31-23(26(32)24-20-11-5-6-12-22(20)30-25(24)27(33)34)13-14-29-28(35)36-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-12,21,23,26,30-32H,13-15H2,(H,29,35)(H,33,34)
InChIKeyDYAAXERLDNKYGR-UHFFFAOYSA-N
XLogP4.19
TPSA131.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
CID 171886895
9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887630
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886536
9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887750
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl]carbamate
CID 171886290

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid (CID 171887462) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid is O=C(NCCC(O)C(O)c1c(C(=O)O)[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid?
The InChIKey is DYAAXERLDNKYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c31-23(26(32)24-20-11-5-6-12-22(20)30-25(24)27(33)34)13-14-29-28(35)36-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-12,21,23,26,30-32H,13-15H2,(H,29,35)(H,33,34).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171887462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).