9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

C35H41N5O4 — CID 118109472

IUPAC9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCN(Cc1cc2ccccc2n1CCC(=O)NCCCCCNC=O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H41N5O4/c1-38(39(2)35(43)44-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32)23-27-22-26-12-4-9-17-33(26)40(27)21-18-34(42)37-20-11-3-10-19-36-25-41/h4-9,12-17,22,25,32H,3,10-11,18-21,23-24H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyMQZPQZHSDWOYQV-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.29
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (PubChem CID 118109472) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
PubChem CID118109472
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
SMILESCN(Cc1cc2ccccc2n1CCC(=O)NCCCCCNC=O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H41N5O4/c1-38(39(2)35(43)44-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32)23-27-22-26-12-4-9-17-33(26)40(27)21-18-34(42)37-20-11-3-10-19-36-25-41/h4-9,12-17,22,25,32H,3,10-11,18-21,23-24H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyMQZPQZHSDWOYQV-UHFFFAOYSA-N
XLogP5.29
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (CID 118109472) is 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is CN(Cc1cc2ccccc2n1CCC(=O)NCCCCCNC=O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
The InChIKey is MQZPQZHSDWOYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-38(39(2)35(43)44-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32)23-27-22-26-12-4-9-17-33(26)40(27)21-18-34(42)37-20-11-3-10-19-36-25-41/h4-9,12-17,22,25,32H,3,10-11,18-21,23-24H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate has a molecular weight of 595.74 g/mol, XLogP of 5.29, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[1-[3-(5-formamidopentylamino)-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is sourced from PubChem (CID 118109472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).