N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide

C35H37ClFN5O2 — CID 54482824

IUPACN-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1Cl)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C35H37ClFN5O2/c1-23(43)42(20-25-6-2-4-8-32(25)36)21-28(16-26-18-38-33-9-5-3-7-29(26)33)40-35(44)22-41-14-12-24(13-15-41)31-19-39-34-11-10-27(37)17-30(31)34/h2-11,17-19,24,28,38-39H,12-16,20-22H2,1H3,(H,40,44)/t28-/m1/s1
InChIKeyXQFKKVXAWIUXRG-MUUNZHRXSA-N
MW614.17 g/mol
LogP6.40
Rot. Bonds10

About N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide

N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide (PubChem CID 54482824) has the molecular formula C35H37ClFN5O2 and a molecular weight of 614.17 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide
PubChem CID54482824
Molecular FormulaC35H37ClFN5O2
Molecular Weight614.17 g/mol
Exact Mass613.26
IUPAC NameN-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1Cl)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C35H37ClFN5O2/c1-23(43)42(20-25-6-2-4-8-32(25)36)21-28(16-26-18-38-33-9-5-3-7-29(26)33)40-35(44)22-41-14-12-24(13-15-41)31-19-39-34-11-10-27(37)17-30(31)34/h2-11,17-19,24,28,38-39H,12-16,20-22H2,1H3,(H,40,44)/t28-/m1/s1
InChIKeyXQFKKVXAWIUXRG-MUUNZHRXSA-N
XLogP6.40
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.17
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide (CID 54482824) is N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide is CC(=O)N(Cc1ccccc1Cl)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide?
The InChIKey is XQFKKVXAWIUXRG-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H37ClFN5O2/c1-23(43)42(20-25-6-2-4-8-32(25)36)21-28(16-26-18-38-33-9-5-3-7-29(26)33)40-35(44)22-41-14-12-24(13-15-41)31-19-39-34-11-10-27(37)17-30(31)34/h2-11,17-19,24,28,38-39H,12-16,20-22H2,1H3,(H,40,44)/t28-/m1/s1.
What are the key properties of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide?
N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide has a molecular weight of 614.17 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 54482824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).