N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide

C43H43F2N7O3 — CID 24881688

IUPACN-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide
SMILESNC(=O)C(CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C43H43F2N7O3/c44-30-5-1-28(2-6-30)42(54)49-32-9-11-38-34(21-32)36(23-47-38)26-13-17-51(18-14-26)25-40(41(46)53)52-19-15-27(16-20-52)37-24-48-39-12-10-33(22-35(37)39)50-43(55)29-3-7-31(45)8-4-29/h1-12,21-24,26-27,40,47-48H,13-20,25H2,(H2,46,53)(H,49,54)(H,50,55)
InChIKeyXYLIOOCBCOUPES-UHFFFAOYSA-N
MW743.86 g/mol
LogP7.34
Rot. Bonds10

About N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide

N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide (PubChem CID 24881688) has the molecular formula C43H43F2N7O3 and a molecular weight of 743.86 g/mol. Its IUPAC name is N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide
PubChem CID24881688
Molecular FormulaC43H43F2N7O3
Molecular Weight743.86 g/mol
Exact Mass743.34
IUPAC NameN-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide
SMILESNC(=O)C(CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C43H43F2N7O3/c44-30-5-1-28(2-6-30)42(54)49-32-9-11-38-34(21-32)36(23-47-38)26-13-17-51(18-14-26)25-40(41(46)53)52-19-15-27(16-20-52)37-24-48-39-12-10-33(22-35(37)39)50-43(55)29-3-7-31(45)8-4-29/h1-12,21-24,26-27,40,47-48H,13-20,25H2,(H2,46,53)(H,49,54)(H,50,55)
InChIKeyXYLIOOCBCOUPES-UHFFFAOYSA-N
XLogP7.34
TPSA139.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 57.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide (CID 24881688) is N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide is NC(=O)C(CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
The InChIKey is XYLIOOCBCOUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F2N7O3/c44-30-5-1-28(2-6-30)42(54)49-32-9-11-38-34(21-32)36(23-47-38)26-13-17-51(18-14-26)25-40(41(46)53)52-19-15-27(16-20-52)37-24-48-39-12-10-33(22-35(37)39)50-43(55)29-3-7-31(45)8-4-29/h1-12,21-24,26-27,40,47-48H,13-20,25H2,(H2,46,53)(H,49,54)(H,50,55).
What are the key properties of N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide?
N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide has a molecular weight of 743.86 g/mol, XLogP of 7.34, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-amino-2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-1H-indol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 24881688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).