ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate

C33H45N5O4S — CID 22882027

IUPACethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCCCC(CCCC)N1CCN(C(=O)[C@@H](C)NC(=O)c2[nH]c3ccccc3c2Sc2ncccc2C(=O)OCC)CC1
InChIInChI=1S/C33H45N5O4S/c1-5-8-13-24(14-9-6-2)37-19-21-38(22-20-37)32(40)23(4)35-30(39)28-29(25-15-10-11-17-27(25)36-28)43-31-26(16-12-18-34-31)33(41)42-7-3/h10-12,15-18,23-24,36H,5-9,13-14,19-22H2,1-4H3,(H,35,39)/t23-/m1/s1
InChIKeyDHQOJRLZHGFMFI-HSZRJFAPSA-N
MW607.82 g/mol
LogP5.90
Rot. Bonds14

About ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate

ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate (PubChem CID 22882027) has the molecular formula C33H45N5O4S and a molecular weight of 607.82 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate
PubChem CID22882027
Molecular FormulaC33H45N5O4S
Molecular Weight607.82 g/mol
Exact Mass607.32
IUPAC Nameethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCCCC(CCCC)N1CCN(C(=O)[C@@H](C)NC(=O)c2[nH]c3ccccc3c2Sc2ncccc2C(=O)OCC)CC1
InChIInChI=1S/C33H45N5O4S/c1-5-8-13-24(14-9-6-2)37-19-21-38(22-20-37)32(40)23(4)35-30(39)28-29(25-15-10-11-17-27(25)36-28)43-31-26(16-12-18-34-31)33(41)42-7-3/h10-12,15-18,23-24,36H,5-9,13-14,19-22H2,1-4H3,(H,35,39)/t23-/m1/s1
InChIKeyDHQOJRLZHGFMFI-HSZRJFAPSA-N
XLogP5.90
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate (CID 22882027) is ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate is CCCCC(CCCC)N1CCN(C(=O)[C@@H](C)NC(=O)c2[nH]c3ccccc3c2Sc2ncccc2C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is DHQOJRLZHGFMFI-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H45N5O4S/c1-5-8-13-24(14-9-6-2)37-19-21-38(22-20-37)32(40)23(4)35-30(39)28-29(25-15-10-11-17-27(25)36-28)43-31-26(16-12-18-34-31)33(41)42-7-3/h10-12,15-18,23-24,36H,5-9,13-14,19-22H2,1-4H3,(H,35,39)/t23-/m1/s1.
What are the key properties of ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate?
ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 607.82 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(2R)-1-(4-nonan-5-ylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 22882027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).