3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid

C29H29N3O4 — CID 86718980

IUPAC3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid
SMILESCN(Cc1cc2ccccc2n1CCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29N3O4/c1-30(18-21-17-20-9-3-8-14-27(20)32(21)16-15-28(33)34)31(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26H,15-16,18-19H2,1-2H3,(H,33,34)
InChIKeyKSKWJZHTCMWUSR-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.34
Rot. Bonds8

About 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid

3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid (PubChem CID 86718980) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid
PubChem CID86718980
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid
SMILESCN(Cc1cc2ccccc2n1CCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29N3O4/c1-30(18-21-17-20-9-3-8-14-27(20)32(21)16-15-28(33)34)31(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26H,15-16,18-19H2,1-2H3,(H,33,34)
InChIKeyKSKWJZHTCMWUSR-UHFFFAOYSA-N
XLogP5.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid (CID 86718980) is 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid is CN(Cc1cc2ccccc2n1CCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid?
The InChIKey is KSKWJZHTCMWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-30(18-21-17-20-9-3-8-14-27(20)32(21)16-15-28(33)34)31(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26H,15-16,18-19H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid?
3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 86718980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).