benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate

C35H35FN6O3 — CID 130204742

IUPACbenzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate
SMILESCCCC(CCNC(=O)OCc1ccccc1)Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2F)n1
InChIInChI=1S/C35H35FN6O3/c1-2-8-29(13-16-39-35(44)45-23-24-9-4-3-5-10-24)40-34-38-17-14-31(41-34)27-19-26-15-18-42(33(26)28(20-27)22-37)32(43)21-25-11-6-7-12-30(25)36/h3-7,9-12,14,17,19-20,29H,2,8,13,15-16,18,21,23H2,1H3,(H,39,44)(H,38,40,41)
InChIKeyJYVRQOHKMDUUCN-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.18
Rot. Bonds12

About benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate

benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate (PubChem CID 130204742) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate
PubChem CID130204742
Molecular FormulaC35H35FN6O3
Molecular Weight606.70 g/mol
Exact Mass606.28
IUPAC Namebenzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate
SMILESCCCC(CCNC(=O)OCc1ccccc1)Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2F)n1
InChIInChI=1S/C35H35FN6O3/c1-2-8-29(13-16-39-35(44)45-23-24-9-4-3-5-10-24)40-34-38-17-14-31(41-34)27-19-26-15-18-42(33(26)28(20-27)22-37)32(43)21-25-11-6-7-12-30(25)36/h3-7,9-12,14,17,19-20,29H,2,8,13,15-16,18,21,23H2,1H3,(H,39,44)(H,38,40,41)
InChIKeyJYVRQOHKMDUUCN-UHFFFAOYSA-N
XLogP6.18
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?
The IUPAC name of benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate (CID 130204742) is benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate is CCCC(CCNC(=O)OCc1ccccc1)Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2F)n1.
What is the InChIKey of benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?
The InChIKey is JYVRQOHKMDUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-2-8-29(13-16-39-35(44)45-23-24-9-4-3-5-10-24)40-34-38-17-14-31(41-34)27-19-26-15-18-42(33(26)28(20-27)22-37)32(43)21-25-11-6-7-12-30(25)36/h3-7,9-12,14,17,19-20,29H,2,8,13,15-16,18,21,23H2,1H3,(H,39,44)(H,38,40,41).
What are the key properties of benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?
benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate has a molecular weight of 606.70 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate is sourced from PubChem (CID 130204742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).